masster 0.2.4__py3-none-any.whl → 0.3.0__py3-none-any.whl

masster/sample/plot.py

@@ -1,1622 +1,1610 @@
-"""
-_plots.py
-
-This module provides visualization functions for mass spectrometry data analysis.
-It contains plotting utilities for extracted ion chromatograms (EICs), 2D data maps,
-feature visualizations, and interactive dashboards using modern visualization libraries.
-
-Key Features:
-- **Extracted Ion Chromatograms (EICs)**: Interactive chromatographic plotting with feature annotations.
-- **2D Data Visualization**: Mass spectrometry data visualization with datashader for large datasets.
-- **Feature Plotting**: Visualize detected features with retention time and m/z information.
-- **Interactive Dashboards**: Create interactive panels for data exploration and analysis.
-- **Multi-Sample Plotting**: Comparative visualizations across multiple samples.
-- **Export Capabilities**: Save plots in various formats (HTML, PNG, SVG).
-
-Dependencies:
-- `holoviews`: For high-level data visualization and interactive plots.
-- `datashader`: For rendering large datasets efficiently.
-- `panel`: For creating interactive web applications and dashboards.
-- `bokeh`: For low-level plotting control and customization.
-- `polars` and `pandas`: For data manipulation and processing.
-- `numpy`: For numerical computations.
-
-Functions:
-- `plot_eic()`: Generate extracted ion chromatograms with feature overlays.
-- `plot_2d()`: Create 2D mass spectrometry data visualizations.
-- `plot_features()`: Visualize detected features in retention time vs m/z space.
-- Various utility functions for plot styling and configuration.
-
-Supported Plot Types:
-- Extracted Ion Chromatograms (EIC)
-- Total Ion Chromatograms (TIC)
-- Base Peak Chromatograms (BPC)
-- 2D intensity maps (RT vs m/z)
-- Feature scatter plots
-- Interactive dashboards
-
-See Also:
-- `parameters._plot_parameters`: For plot-specific parameter configuration.
-- `single.py`: For applying plotting methods to ddafile objects.
-- `study.py`: For study-level visualization functions.
-
-"""
-
-import os
-
-import datashader as ds
-import holoviews as hv
-import holoviews.operation.datashader as hd
-import numpy as np
-import pandas as pd
-import panel
-import polars as pl
-
-from bokeh.models import HoverTool
-from holoviews import dim
-from holoviews.plotting.util import process_cmap
-from matplotlib.colors import rgb2hex
-
-# Parameters removed - using hardcoded defaults
-
-
-hv.extension("bokeh")
-
-
-def plot_eic(
-    self,
-    feature_uid=None,
-    filename=None,
-    rt_tol=10,
-    rt_tol_factor_plot=1,
-    mz_tol=0.0005,
-    mz_tol_factor_plot=1,
-    link_x=False,
-):
-    """
-    Plot Extracted Ion Chromatograms (EICs) for one or more features using MS1 data and feature metadata.
-
-    This function filters MS1 data based on retention time (rt) and mass-to-charge ratio (mz) windows
-    derived from feature information in `features_df`. It then generates interactive EIC plots using
-    HoloViews, with feature retention time windows annotated. Plots can be displayed interactively or
-    saved to a file.
-
-    Parameters:
-        feature_uid (int or list of int, optional):
-            Feature identifier(s) for EIC generation. If None, EICs for all features in `features_df` are plotted.
-        filename (str, optional):
-            Output file path. If ending with `.html`, saves as interactive HTML; otherwise, saves as PNG.
-            If not provided, displays the plot interactively.
-        rt_tol (float, default=10):
-            Retention time tolerance (in seconds) added to feature boundaries for MS1 data filtering.
-        rt_tol_factor_plot (float, default=1):
-            Retention time tolerance factor.
-        mz_tol (float, default=0.0005):
-            m/z tolerance added to feature boundaries for MS1 data filtering.
-        mz_tol_factor_plot (float, default=1):
-            m/z time tolerance factor.
-        link_x (bool, default=True):
-            If True, links the x-axes (retention time) across all EIC subplots.
-
-    Returns:
-        None
-
-    Notes:
-        - Uses `features_df` for feature metadata and `ms1_df` (Polars DataFrame) for MS1 data.
-        - Aggregates MS1 intensities by retention time.
-        - Utilizes HoloViews for visualization and Panel for layout/display.
-    """
-    # plots the EIC for a given feature id
-    # If rt or mz are not provided, they are extracted from features_df using the supplied feature id (feature_uid)
-
-    feature_uids = feature_uid
-    # if feature_uids is None, plot all features
-    if feature_uids is None:
-        feats = self.features_df.clone()
-    else:
-        if isinstance(feature_uids, int):
-            feature_uids = [feature_uids]
-        # select only the features with feature_uid in feature_uids
-        feats = self.features_df[
-            self.features_df["feature_uid"].is_in(feature_uids)
-        ].clone()
-
-    # make sure feature_uid is a list of integers
-
-    eic_plots = []
-    feature_uids = feats["feature_uid"].values.tolist()
-    mz_tol_plot = mz_tol * mz_tol_factor_plot
-    rt_tol_plot = rt_tol * rt_tol_factor_plot
-    # iterate over the list of feature_uid
-    for feature_uid in feature_uids:
-        # Retrieve the feature info
-        feature_row = feats[feats["feature_uid"] == feature_uid]
-        # rt = feature_row["rt"].values[0]
-        rt_start = feature_row["rt_start"].values[0]
-        rt_end = feature_row["rt_end"].values[0]
-        mz = feature_row["mz"].values[0]
-        mz_start = feature_row["mz_start"].values[0]
-        mz_end = feature_row["mz_end"].values[0]
-
-        # filter self.ms1_df with rt_start, rt_end, mz_start, mz_end
-        eic_df = self.ms1_df.filter(
-            pl.col("rt") >= rt_start - rt_tol_plot,
-            pl.col("rt") <= rt_end + rt_tol_plot,
-        )
-        eic_df = eic_df.filter(
-            pl.col("mz") >= mz_start - mz_tol_plot,
-            pl.col("mz") <= mz_end + mz_tol_plot,
-        )
-
-        if eic_df.is_empty():
-            print("No MS1 data found in the specified window.")
-            continue
-
-        # convert to pandas DataFrame
-        eic_df = eic_df.to_pandas()
-        # aggregate all points with the same rt using the sum of inty
-        eic_df = eic_df.groupby("rt").agg({"inty": "sum"}).reset_index()
-        yname = f"inty_{feature_uid}"
-        eic_df.rename(columns={"inty": yname}, inplace=True)
-
-        # Plot the EIC using bokeh and ensure axes are independent by setting axiswise=True
-        eic = hv.Curve(eic_df, kdims=["rt"], vdims=[yname]).opts(
-            title=f"EIC for feature {feature_uid}, mz = {mz:.4f}",
-            xlabel="Retention time (s)",
-            ylabel="Intensity",
-            width=1000,
-            tools=["hover"],
-            height=250,
-            axiswise=True,
-            color="black",
-        )
-
-        # Add vertical lines at the start and end of the retention time
-        eic = eic * hv.VLine(rt_start).opts(
-            color="blue",
-            line_width=1,
-            line_dash="dashed",
-            axiswise=True,
-        )
-        eic = eic * hv.VLine(rt_end).opts(
-            color="blue",
-            line_width=1,
-            line_dash="dashed",
-            axiswise=True,
-        )
-
-        # Append the subplot without linking axes
-        eic_plots.append(eic)
-    if link_x:
-        # Create a layout with shared x-axis for all EIC plots
-        layout = hv.Layout(eic_plots).opts(shared_axes=True)
-    else:
-        layout = hv.Layout(eic_plots).opts(shared_axes=False)
-
-    layout = layout.cols(1)
-    layout = panel.Column(layout)
-    if filename is not None:
-        # if filename includes .html, save the panel layout to an HTML file
-        if filename.endswith(".html"):
-            layout.save(filename, embed=True)
-        else:
-            # save the panel layout as a png
-            hv.save(layout, filename, fmt="png")
-    else:
-        # Display the panel layout
-        layout.show()
-
-
-def plot_2d(
-    self,
-    filename=None,  
-    show_features=True,  
-    show_only_features_with_ms2=False,  
-    show_isotopes=False,  
-    show_ms2=False,  
-    title=None,  
-    cmap=None,  
-    marker='circle',  
-    markersize=10,  
-    raster_dynamic=True,  
-    raster_max_px=8,  
-    raster_threshold=0.8,  
-    mz_range=None,  
-    rt_range=None,  
-):
-    """
-    Plot a two-dimensional visualization of MS1 survey scan data with optional overlays
-    of feature and MS2 scan information.
-    This method creates a plot from the internal MS1 data loaded into self.ms1_df
-    and optionally overlays various feature and MS2 information depending on the provided
-    parameters. The visualization is built using HoloViews and Holoviews dynamic rasterization,
-    together with Panel for layout and exporting.
-    Parameters:
-        filename (str, optional):
-            Path to save the plot. If provided and ends with ".html", the plot is saved as an
-            interactive HTML file; otherwise, it is saved as a PNG image.
-        show_features (bool, default True):
-            Whether to overlay detected features on the plot.
-        show_only_features_with_ms2 (bool, default False):
-            If True, only display features that have associated MS2 scans. When False,
-            features without MS2 data are also shown.
-        show_isotopes (bool, default False):
-            Whether to overlay isotope information on top of the features.
-        show_ms2 (bool, default False):
-            Whether to overlay MS2 scan information on the plot.
-        title (str, optional):
-            Title of the plot.
-        cmap (str, optional):
-            Colormap to use for the background rasterized data. Defaults to "iridescent_r" unless
-            modified (e.g., if set to "grey", it is changed to "Greys256").
-        marker (str, default 'circle'):
-            Marker type to use for feature and MS2 points.
-        markersize (int, default 10):
-            Base size of the markers used for plotting points.
-        raster_dynamic (bool, default True):
-            Whether to use dynamic rasterization for the background point cloud.
-        raster_max_px (int, default 8):
-            Maximum pixel size for dynamic rasterization when using dynspread.
-        raster_threshold (float, default 0.8):
-            Threshold used for the dynspread process in dynamic rasterization.
-    Behavior:
-        - Checks for a loaded mzML file by verifying that self.file_obj is not None.
-        - Converts internal MS1 data (a Polars DataFrame) to a Pandas DataFrame and filters out low-intensity
-          points (inty < 1).
-        - Sets up the plot bounds for retention time (rt) and mass-to-charge ratio (mz) using a hook function.
-        - Renders the MS1 data as a background rasterized image with a logarithmic intensity normalization.
-        - Conditionally overlays feature points (with and without MS2 information), isotopes (if requested),
-          and MS2 scan points based on internal DataFrame data.
-        - Depending on the filename parameter, either displays the plot interactively using Panel or
-          saves it as an HTML or PNG file.
-    Returns:
-        None
-    Side Effects:
-        - May print a warning if no mzML file is loaded.
-        - Either shows the plot interactively or writes the output to a file.
-    """
-
-    if self.ms1_df is None:
-        self.logger.error("No MS1 data available.")
-        return
-
-    if cmap is None:
-        cmap = "iridescent_r"
-    elif cmap == "grey":
-        cmap = "Greys256"
-
-    # get columns rt, mz, inty from self.ms1_df, It's polars DataFrame
-    spectradf = self.ms1_df.select(["rt", "mz", "inty"])
-    # remove any inty<1
-    spectradf = spectradf.filter(pl.col("inty") >= 1)
-    # keep only rt, mz, and inty
-    spectradf = spectradf.select(["rt", "mz", "inty"])
-    if mz_range is not None:
-        spectradf = spectradf[
-            (spectradf["mz"] >= mz_range[0]) & (spectradf["mz"] <= mz_range[1])
-        ]
-    if rt_range is not None:
-        spectradf = spectradf[
-            (spectradf["rt"] >= rt_range[0]) & (spectradf["rt"] <= rt_range[1])
-        ]
-    maxrt = spectradf["rt"].max()
-    minrt = spectradf["rt"].min()
-    maxmz = spectradf["mz"].max()
-    minmz = spectradf["mz"].min()
-
-    def new_bounds_hook(plot, elem):
-        x_range = plot.state.x_range
-        y_range = plot.state.y_range
-        x_range.bounds = minrt, maxrt
-        y_range.bounds = minmz, maxmz
-
-    points = hv.Points(
-        spectradf,
-        kdims=["rt", "mz"],
-        vdims=["inty"],
-        label="MS1 survey scans",
-    ).opts(
-        fontsize={"title": 16, "labels": 14, "xticks": 6, "yticks": 12},
-        color=np.log(dim("inty")),
-        colorbar=True,
-        cmap="Magma",
-        tools=["hover"],
-    )
-
-    size_1 = 1 * markersize
-    color_1 = "forestgreen"
-    size_2 = 1 * markersize
-    color_2 = "darkorange"
-    if filename is not None:
-        dyn = False
-        if not filename.endswith(".html"):
-            size_1 = 2
-            color_1 = "forestgreen"
-            size_2 = 2
-            color_2 = "darkorange"
-            raster_dynamic = False
-
-    dyn = raster_dynamic
-    raster = hd.rasterize(
-        points,
-        aggregator=ds.max("inty"),
-        interpolation="bilinear",
-        dynamic=dyn,  # alpha=10,                min_alpha=0,
-    ).opts(
-        active_tools=["box_zoom"],
-        cmap=process_cmap(cmap, provider="bokeh"),  # blues
-        tools=["hover"],
-        hooks=[new_bounds_hook],
-        width=1000,
-        height=1000,
-        cnorm="log",
-        xlabel="Retention time (s)",
-        ylabel="m/z",
-        colorbar=True,
-        colorbar_position="right",
-        axiswise=True,
-    )
-
-    raster = hd.dynspread(
-        raster,
-        threshold=raster_threshold,
-        how="add",
-        shape="square",
-        max_px=raster_max_px,
-    )
-    feature_points_1 = None
-    feature_points_2 = None
-    feature_points_3 = None
-    feature_points_4 = None
-    feature_points_iso = None
-    # Plot features as red dots if features is True
-    if self.features_df is not None and show_features:
-        feats = self.features_df.clone()
-        # Convert to pandas for operations that require pandas functionality
-        if hasattr(feats, "to_pandas"):
-            feats = feats.to_pandas()
-        # if ms2_scans is not null, keep only the first element of the list
-        feats["ms2_scans"] = feats["ms2_scans"].apply(
-            lambda x: x[0] if type(x) == list else x,
-        )
-        if mz_range is not None:
-            feats = feats[(feats["mz"] >= mz_range[0]) & (feats["mz"] <= mz_range[1])]
-        if rt_range is not None:
-            feats = feats[(feats["rt"] >= rt_range[0]) & (feats["rt"] <= rt_range[1])]
-        # keep only iso==0, i.e. the main
-        feats = feats[feats["iso"] == 0]
-        # find features with ms2_scans not None  and iso==0
-        features_df = feats[feats["ms2_scans"].notnull()]
-        feature_points_1 = hv.Points(
-            features_df,
-            kdims=["rt", "mz"],
-            vdims=[
-                "feature_uid",
-                "inty",
-                "quality",
-                "rt_delta",
-                "ms2_scans",
-                "chrom_coherence",
-                "chrom_prominence_scaled",
-            ],
-            label="Features with MS2 data",
-        ).options(
-            color=color_1,
-            marker=marker,
-            size=size_1,
-            tools=["hover"],
-        )
-        # find features without MS2 data
-        features_df = feats[feats["ms2_scans"].isnull()]
-        feature_points_2 = hv.Points(
-            features_df,
-            kdims=["rt", "mz"],
-            vdims=[
-                "feature_uid",
-                "inty",
-                "quality",
-                "rt_delta",
-                "chrom_coherence",
-                "chrom_prominence_scaled",
-            ],
-            label="Features without MS2 data",
-        ).options(
-            color="red",
-            size=size_2,
-            marker=marker,
-            tools=["hover"],
-        )
-
-        if show_isotopes:
-            feats = self.features_df
-            features_df = feats[feats["iso"] > 0]
-            feature_points_iso = hv.Points(
-                features_df,
-                kdims=["rt", "mz"],
-                vdims=[
-                    "feature_uid",
-                    "inty",
-                    "quality",
-                    "rt_delta",
-                    "iso",
-                    "iso_of",
-                    "chrom_coherence",
-                    "chrom_prominence_scaled",
-                ],
-                label="Isotopes",
-            ).options(
-                color="violet",
-                marker=marker,
-                size=size_1,
-                tools=["hover"],
-            )
-    if show_ms2:
-        # find all self.scans_df with mslevel 2 that are not linked to a feature
-        ms2_orphan = self.scans_df.filter(pl.col("ms_level") == 2).filter(
-            pl.col("feature_uid") < 0,
-        )
-
-        if len(ms2_orphan) > 0:
-            # pandalize
-            ms2 = ms2_orphan.to_pandas()
-            feature_points_3 = hv.Points(
-                ms2,
-                kdims=["rt", "prec_mz"],
-                vdims=["index", "inty_tot", "bl"],
-                label="Orphan MS2 scans",
-            ).options(
-                color=color_2,
-                marker="x",
-                size=size_2,
-                tools=["hover"],
-            )
-
-        ms2_linked = self.scans_df.filter(pl.col("ms_level") == 2).filter(
-            pl.col("feature_uid") >= 0,
-        )
-        if len(ms2_linked) > 0:
-            # pandalize
-            ms2 = ms2_linked.to_pandas()
-            feature_points_4 = hv.Points(
-                ms2,
-                kdims=["rt", "prec_mz"],
-                vdims=["index", "inty_tot", "bl"],
-                label="Linked MS2 scans",
-            ).options(
-                color=color_1,
-                marker="x",
-                size=size_2,
-                tools=["hover"],
-            )
-
-    overlay = raster
-
-    if feature_points_4 is not None:
-        overlay = overlay * feature_points_4
-    if feature_points_3 is not None:
-        overlay = overlay * feature_points_3
-    if feature_points_1 is not None:
-        overlay = overlay * feature_points_1
-    if not show_only_features_with_ms2 and feature_points_2 is not None:
-        overlay = overlay * feature_points_2
-    if feature_points_iso is not None:
-        overlay = overlay * feature_points_iso
-
-    if title is not None:
-        overlay = overlay.opts(title=title)
-
-    # Create a panel layout
-    layout = panel.Column(overlay)
-
-    if filename is not None:
-        # if filename includes .html, save the panel layout to an HTML file
-        if filename.endswith(".html"):
-            layout.save(filename, embed=True)
-        else:
-            # save the panel layout as a png
-            hv.save(overlay, filename, fmt="png")
-    else:
-        # Display the panel layout
-        layout.show()
-
-
-def plot_2d_oracle(
-    self,
-    oracle_folder=None,
-    link_by_feature_uid=None,
-    colorby='hg',
-    filename=None,
-    min_id_level=None,
-    max_id_level=None,
-    min_ms_level=None,
-    title=None,
-    cmap=None,
-    markersize=10,
-    raster_dynamic=True,
-    raster_max_px=8,
-    raster_threshold=0.8,
-    mz_range=None,
-    rt_range=None,
-):
-    """
-    Plot a 2D overlay visualization of MS1 survey scans and feature annotations, including oracle annotation data if provided.
-
-    This function reads the primary mass spectrometry data, applies filtering, processes oracle annotation data (if provided),
-    and produces an interactive plot combining various data layers. The visualization includes rasterized MS1 data and feature
-    points colored by annotation.
-
-    Parameters:
-        self: The object instance containing MS1 and feature data.
-        oracle_folder (str, optional): Path to the oracle folder containing the annotation file
-            (expected at "<oracle_folder>/diag/summary_by_feature.csv"). If None, oracle data is not used.
-        link_by_feature_uid (bool, optional): Whether to link features by their IDs in the overlay.
-        colorby (str, optional): Parameter that determines the color assignment for annotated features.
-            Expected values include 'hg', 'class', 'id_class', or 'id_hg'. Default is 'hg'.
-        filename (str, optional): Name of the file where the plot should be saved. If provided and ends with
-            ".html", the panel layout is saved as an interactive HTML file; otherwise, the output is saved as a PNG.
-        min_id_level (int, optional): Minimum identification level for oracle annotations to include.
-        max_id_level (int, optional): Maximum identification level for oracle annotations to include.
-        min_ms_level (int, optional): Minimum MS level for features to include.
-        title (str, optional): Title to be displayed on the resulting plot. Default is None.
-        cmap (str, optional): Colormap to be used for the rasterized plot. Acceptable values include None, "grey",
-            "iridescent", or other valid colormap names. Default is None. When None, 'Greys256' is used.
-        markersize (int, optional): Marker size for feature points in the overlay. Default is 10.
-        raster_dynamic (bool, optional): If True, enables dynamic rasterization of the overlay. If filename is provided
-            and does not end with ".html", raster_dynamic is set to False. Default is True.
-        raster_max_px (int, optional): Maximum pixel size for dynamic rasterization. Default is 8.
-        raster_threshold (float, optional): Threshold for dynamic raster spread. Default is 0.8.
-        mz_range (tuple, optional): m/z range for filtering MS1 data.
-        rt_range (tuple, optional): Retention time range for filtering MS1 data.
-
-    Returns:
-        None
-
-    The function either displays the interactive panel layout or saves the visualization to a file based on
-    the provided filename. If the primary file object or feature data is missing, the function prints an
-    informative message and returns without plotting.
-    """
-
-    if self.file_obj is None:
-        print("Please load a file first.")
-        return
-
-    if cmap is None or cmap == "grey":
-        cmap = "Greys256"
-    elif cmap == "iridescent":
-        cmap = "iridescent_r"
-
-    # get columns rt, mz, inty from self.ms1_df, It's polars DataFrame
-    spectradf = self.ms1_df.to_pandas()
-
-    # remove any inty<1
-    spectradf = spectradf[spectradf["inty"] >= 1]
-    # keep only rt, mz, and inty
-    spectradf = spectradf[["rt", "mz", "inty"]]
-    if mz_range is not None:
-        spectradf = spectradf[
-            (spectradf["mz"] >= mz_range[0]) & (spectradf["mz"] <= mz_range[1])
-        ]
-    if rt_range is not None:
-        spectradf = spectradf[
-            (spectradf["rt"] >= rt_range[0]) & (spectradf["rt"] <= rt_range[1])
-        ]
-
-    maxrt = spectradf["rt"].max()
-    minrt = spectradf["rt"].min()
-    maxmz = spectradf["mz"].max()
-    minmz = spectradf["mz"].min()
-
-    def new_bounds_hook(plot, elem):
-        x_range = plot.state.x_range
-        y_range = plot.state.y_range
-        x_range.bounds = minrt, maxrt
-        y_range.bounds = minmz, maxmz
-
-    points = hv.Points(
-        spectradf,
-        kdims=["rt", "mz"],
-        vdims=["inty"],
-        label="MS1 survey scans",
-    ).opts(
-        fontsize={"title": 16, "labels": 14, "xticks": 6, "yticks": 12},
-        color=np.log(dim("inty")),
-        colorbar=True,
-        cmap="Magma",
-        tools=["hover"],
-    )
-
-    if filename is not None:
-        dyn = False
-        if not filename.endswith(".html"):
-            raster_dynamic = False
-
-    dyn = raster_dynamic
-    raster = hd.rasterize(
-        points,
-        aggregator=ds.max("inty"),
-        interpolation="bilinear",
-        dynamic=dyn,  # alpha=10,                min_alpha=0,
-    ).opts(
-        active_tools=["box_zoom"],
-        cmap=process_cmap(cmap, provider="bokeh"),  # blues
-        tools=["hover"],
-        hooks=[new_bounds_hook],
-        width=1000,
-        height=1000,
-        cnorm="log",
-        xlabel="Retention time (s)",
-        ylabel="m/z",
-        colorbar=True,
-        colorbar_position="right",
-        axiswise=True,
-    )
-    raster = hd.dynspread(
-        raster,
-        threshold=raster_threshold,
-        how="add",
-        shape="square",
-        max_px=raster_max_px,
-    )
-
-    if self.features_df is None:
-        return
-    feats = self.features_df.clone()
-
-    # Convert to pandas for oracle operations that require pandas functionality
-    if hasattr(feats, "to_pandas"):
-        feats = feats.to_pandas()
-
-    # check if annotationfile is not None
-    if oracle_folder is None:
-        return
-    # try to read the annotationfile as a csv file and add it to feats
-    try:
-        oracle_data = pd.read_csv(
-            os.path.join(oracle_folder, "diag", "summary_by_feature.csv"),
-        )
-    except:
-        print(f"Could not read {oracle_folder}/diag/summary_by_feature.csv")
-        return
-
-    if link_by_feature_uid:
-        # scan_idx	slaw_id	slaw_ms2_id	mz	rt	level	formula	ion	species	name	rarity	lib_id	hg	mod	lib	score	score2	score_db	score_db_data	ms2_tic	ms2_evidence	ms2_matched_n	ms2_missed_n	ms2_matched	ms2_missed	ms2_top1
-        cols_to_keep = [
-            "title",
-            "scan_idx",
-            "mslevel",
-            "hits",
-            "id_level",
-            "id_label",
-            "id_ion",
-            "id_class",
-            "id_evidence",
-            "score",
-            "score2",
-        ]
-        oracle_data = oracle_data[cols_to_keep]
-        # extract feature_uid from title. It begins with "fid:XYZ;"
-        oracle_data["feature_uid"] = oracle_data["title"].str.extract(r"fid:(\d+)")
-        oracle_data["feature_uid"] = oracle_data["feature_uid"].astype(int)
-        # sort by id_level, remove duplicate feature_uid, keep the first one
-        oracle_data = oracle_data.sort_values(by=["id_level"], ascending=False)
-        oracle_data = oracle_data.drop_duplicates(subset=["feature_uid"], keep="first")
-    else:
-        cols_to_keep = [
-            "precursor",
-            "rt",
-            "title",
-            "scan_idx",
-            "mslevel",
-            "hits",
-            "id_level",
-            "id_label",
-            "id_ion",
-            "id_class",
-            "id_evidence",
-            "score",
-            "score2",
-        ]
-        # link
-        oracle_data = oracle_data[cols_to_keep]
-        oracle_data["feature_uid"] = None
-        # iterate over the rows and find the feature_uid in feats by looking at the closest rt and mz
-        for i, row in oracle_data.iterrows():
-            candidates = feats[
-                (abs(feats["rt"] - row["rt"]) < 1)
-                & (abs(feats["mz"] - row["precursor"]) < 0.005)
-            ].copy()
-            if len(candidates) > 0:
-                # sort by delta rt
-                candidates["delta_rt"] = abs(candidates["rt"] - row["rt"])
-                candidates = candidates.sort_values(by=["delta_rt"])
-                oracle_data.at[i, "feature_uid"] = candidates["feature_uid"].values[0]
-        # remove precursor and rt columns
-        oracle_data = oracle_data.drop(columns=["precursor", "rt"])
-
-    feats = feats.merge(oracle_data, how="left", on="feature_uid")
-
-    # filter feats by id_level
-    if min_id_level is not None:
-        feats = feats[(feats["id_level"] >= min_id_level)]
-    if max_id_level is not None:
-        feats = feats[(feats["id_level"] <= max_id_level)]
-    if min_ms_level is not None:
-        feats = feats[(feats["mslevel"] >= min_ms_level)]
-
-    feats["color"] = "black"
-
-    cvalues = None
-    if colorby in ["class", "hg", "id_class", "id_hg"]:
-        # replace nans in feats['id_class'] with 'mix'
-        feats["id_class"] = feats["id_class"].fillna("mix")
-        cvalues = feats["id_class"].unique()
-        # sort alphabetically
-        cvalues = sorted(cvalues)
-        # flip the strings left to right
-        fcvalues = [cvalues[i][::-1] for i in range(len(cvalues))]
-        # sort in alphabetical order the flipped strings and return the index
-        idx = np.argsort(fcvalues)
-        # apply to cvalues
-        cvalues = [cvalues[i] for i in idx]
-    elif colorby in ["ion", "id_ion"]:
-        cvalues = feats["id_ion"].unique()
-    elif colorby in ["id_evidence", "ms2_evidence"]:
-        cvalues = feats["id_evidence"].unique()
-
-    if cvalues is not None:
-        num_colors = len(cvalues)
-        cmap = "rainbow"
-        cmap_provider = "colorcet"
-        cm = process_cmap(cmap, ncolors=num_colors, provider=cmap_provider)
-        colors = [
-            rgb2hex(cm[int(i * (len(cm) - 1) / (num_colors - 1))])
-            if num_colors > 1
-            else rgb2hex(cm[0])
-            for i in range(num_colors)
-        ]
-        # assign color to each row based on id_class. If id_class is null, assign 'black'
-        feats["color"] = "black"
-
-        for i, c in enumerate(cvalues):
-            if colorby in ["class", "hg", "id_class", "id_hg"]:
-                feats.loc[feats["id_class"] == c, "color"] = colors[i]
-            elif colorby in ["ion", "id_ion"]:
-                feats.loc[feats["id_ion"] == c, "color"] = colors[i]
-            elif colorby in ["id_evidence", "ms2_evidence"]:
-                feats.loc[feats["id_evidence"] == c, "color"] = colors[i]
-
-    # replace NaN with 0 in id_level
-    feats["id_level"] = feats["id_level"].fillna(0)
-    # feature_points_1 are all features with column ms2_scans not null
-    feature_points_1 = None
-    feat_df = feats.copy()
-    feat_df = feat_df[feat_df["id_level"] == 2]
-
-    feature_points_1 = hv.Points(
-        feat_df,
-        kdims=["rt", "mz"],
-        vdims=[
-            "inty",
-            "feature_uid",
-            "id_level",
-            "id_class",
-            "id_label",
-            "id_ion",
-            "id_evidence",
-            "score",
-            "score2",
-            "color",
-        ],
-        label="ID by MS2",
-    ).options(
-        color="color",
-        marker="circle",
-        size=markersize,
-        fill_alpha=1.0,
-        tools=["hover"],
-    )
-
-    # feature_points_2 are all features that have ms2_scans not null and id_level ==1
-    feature_points_2 = None
-    feat_df = feats.copy()
-    feat_df = feat_df[(feat_df["ms2_scans"].notnull()) & (feat_df["id_level"] == 1)]
-    if len(feat_df) > 0:
-        feature_points_2 = hv.Points(
-            feat_df,
-            kdims=["rt", "mz"],
-            vdims=[
-                "inty",
-                "feature_uid",
-                "id_level",
-                "id_label",
-                "id_ion",
-                "id_class",
-                "color",
-            ],
-            label="ID by MS1, with MS2",
-        ).options(
-            color="color",
-            marker="circle",
-            size=markersize,
-            fill_alpha=0.0,
-            tools=["hover"],
-        )
-
-    # feature_points_3 are all features that have ms2_scans null and id_level ==1
-    feature_points_3 = None
-    feat_df = feats.copy()
-    feat_df = feat_df[(feat_df["ms2_scans"].isnull()) & (feat_df["id_level"] == 1)]
-    if len(feat_df) > 0:
-        feature_points_3 = hv.Points(
-            feat_df,
-            kdims=["rt", "mz"],
-            vdims=[
-                "inty",
-                "feature_uid",
-                "id_level",
-                "id_label",
-                "id_ion",
-                "id_class",
-                "color",
-            ],
-            label="ID by MS1, no MS2",
-        ).options(
-            color="color",
-            marker="diamond",
-            size=markersize,
-            fill_alpha=0.0,
-            tools=["hover"],
-        )
-
-    # feature_points_4 are all features that have ms2_scans null and id_level ==0
-    feature_points_4 = None
-    feat_df = feats.copy()
-    feat_df = feat_df[(feat_df["ms2_scans"].notnull()) & (feat_df["id_level"] < 1)]
-    if len(feat_df) > 0:
-        feature_points_4 = hv.Points(
-            feat_df,
-            kdims=["rt", "mz"],
-            vdims=["inty", "feature_uid"],
-            label="No ID, with MS2",
-        ).options(
-            color="gray",
-            marker="circle",
-            size=markersize,
-            fill_alpha=0.0,
-            tools=["hover"],
-        )
-
-    # feature_points_4 are all features that have ms2_scans null and id_level ==0
-    feature_points_5 = None
-    feat_df = feats.copy()
-    feat_df = feat_df[(feat_df["ms2_scans"].isnull()) & (feat_df["id_level"] < 1)]
-    if len(feat_df) > 0:
-        feature_points_5 = hv.Points(
-            feat_df,
-            kdims=["rt", "mz"],
-            vdims=["inty", "feature_uid"],
-            label="No ID, no MS2",
-        ).options(
-            color="gray",
-            marker="diamond",
-            fill_alpha=0.0,
-            size=markersize,
-            tools=["hover"],
-        )
-
-    overlay = raster
-
-    if feature_points_1 is not None:
-        overlay = overlay * feature_points_1
-    if feature_points_2 is not None:
-        overlay = overlay * feature_points_2
-    if feature_points_3 is not None:
-        overlay = overlay * feature_points_3
-    if feature_points_4 is not None:
-        overlay = overlay * feature_points_4
-    # if not show_only_features_with_ms2:
-    if feature_points_5 is not None:
-        overlay = overlay * feature_points_5
-
-    if title is not None:
-        overlay = overlay.opts(title=title)
-
-    # Create a panel layout
-    layout = panel.Column(overlay)
-
-    if filename is not None:
-        # if filename includes .html, save the panel layout to an HTML file
-        if filename.endswith(".html"):
-            layout.save(filename, embed=True)
-        else:
-            # save the panel layout as a png
-            hv.save(overlay, filename, fmt="png")
-    else:
-        # Display the panel layout
-        layout.show()
-
-
-def plot_ms2_eic(
-    self,
-    feature_uid=None,
-    rt_tol=5,
-    mz_tol=0.05,
-    link_x=True,
-    n=20,
-    deisotope=True,
-    centroid=True,
-    filename=None,
-):
-    """
-    Plots the Extracted Ion Chromatograms (EIC) for the precursor and top n MS2 fragment ions of a given feature.
-    Parameters:
-        feature_uid: The feature unique identifier. Must be present in the features dataframe; if None, a message is printed.
-        rt_tol (float, optional): The retention time tolerance (in seconds) to extend the feature's rt start and end values. Default is 5.
-        mz_tol (float, optional): The m/z tolerance used when filtering the precursor and fragment ion intensities. Default is 0.05.
-        link_x (bool, optional): If True, the x-axis (retention time) of all subplots is linked. Default is True.
-        n (int, optional): The number of top MS2 fragment m/z values to consider for plotting. Default is 20.
-        deisotope (bool, optional): Flag that determines whether deisotoping should be applied to the MS2 fragments. Default is True.
-        centroid (bool, optional): Flag that controls whether centroiding is applied to the MS2 data. Default is True.
-        filename (str, optional): If provided, the function saves the plot to the specified file. Supports .html for interactive plots or other formats (e.g., png).
-                                  If None, the plot is displayed instead of being saved.
-    Returns:
-        None
-    Notes:
-        - The function first verifies the existence of the provided feature id and its associated MS2 spectrum.
-        - It retrieves the top n fragments by intensity from the MS2 spectrum and computes the EIC for both the precursor ion and the fragments.
-        - A helper method (_spec_to_mat) is used to convert spectral data into intensity matrices.
-        - The resulting plots include hover tools to display the retention time and scan identifier.
-        - The layout is arranged in a grid (4 columns by default) and may have linked x-axes based on the link_x parameter.
-    """
-    # plots the EIC for a given feature id inlcusind the EIC of the top n MS2 fragments
-
-    if feature_uid is None:
-        print("Please provide a feature id.")
-        return
-    # check if feature_uid is in features_df
-    if feature_uid not in self.features_df["feature_uid"].values:
-        print("Feature id not found in features_df.")
-
-    feature = self.features_df[self.features_df["feature_uid"] == feature_uid]
-    # get top n fragments
-    ms2_specs = feature["ms2_specs"].values[0]
-    if ms2_specs is None:
-        print("No MS2 data found for this feature.")
-        return
-
-    if len(ms2_specs) == 0:
-        print("No MS2 data found for this feature.")
-        return
-    # get the MS2 spectrum
-    # get the mz of the top n fragments
-    ms2_specs_df = ms2_specs[0].pandalize()
-    ms2_specs_df = ms2_specs_df.sort_values(by="inty", ascending=False)
-    ms2_specs_df = ms2_specs_df.head(n)
-    top_mzs = ms2_specs_df["mz"].values.tolist()
-
-    # find rt_start and rt_end of the feature_uid
-    rt_start = feature["rt_start"].values[0] - rt_tol
-    rt_end = feature["rt_end"].values[0] + rt_tol
-    # get the cycle at rt_start and the cycle at rt_end from the closest scan with ms_level == 1
-    scans = self.scans_df.filter(pl.col("ms_level") == 1)
-    scans = scans.filter(pl.col("rt") > rt_start)
-    scans = scans.filter(pl.col("rt") < rt_end)
-    rts = scans["rt"].to_list()
-    if len(scans) == 0:
-        print(f"No scans found between {rt_start} and {rt_end}.")
-        return
-    scan_uids = scans["scan_uid"].to_list()
-    eic_prec = self._spec_to_mat(
-        scan_uids,
-        mz_ref=feature["mz"].values.tolist(),
-        mz_tol=mz_tol,
-        deisotope=False,
-        centroid=True,
-    )
-    # convert eic_prec from matrix to list
-    eic_prec = eic_prec[0].tolist()
-
-    # get all unique cycles from scans
-    cycles = scans["cycle"].unique()
-    scan_uids = []
-    # iterate over all cycles and get the scan_uid of scan with ms_level == 2 and closest precursor_mz to spec.precursor_mz
-    for cycle in cycles:
-        scans = self.scans_df.filter(pl.col("cycle") == cycle)
-        scans = scans.filter(pl.col("ms_level") == 2)
-        scans = scans.filter(pl.col("prec_mz") > feature["mz"] - 5)
-        scans = scans.filter(pl.col("prec_mz") < feature["mz"] + 5)
-        if len(scans) == 0:
-            print(
-                f"No scans found for cycle {cycle} and mz {feature['mz']}. Increase mz_tol tolerance.",
-            )
-            return
-        # get the scan with the closest precursor_mz to feature['mz']
-        scan = scans[(scans["prec_mz"] - feature["mz"]).abs().arg_sort()[:1]]
-        scan_uids.append(scan["scan_uid"][0])
-    eic_prod = self._spec_to_mat(
-        scan_uids,
-        mz_ref=top_mzs,
-        mz_tol=mz_tol,
-        deisotope=deisotope,
-        centroid=centroid,
-    )
-
-    prec_name = f"prec {feature['mz'].values[0]:.3f}"
-    eic_df = pd.DataFrame({"rt": rts, prec_name: eic_prec})
-    # add scan_uid to eic_df for the tooltips
-    eic_df["scan_uid"] = scan_uids
-
-    frag_names = [prec_name]
-    for i, mz in enumerate(top_mzs):
-        # add column to eic_df
-        name = f"frag {mz:.3f}"
-        frag_names.append(name)
-        eic_df[name] = eic_prod[i]
-
-    # create a plot for all columns in eic_df
-    eic_plots: list[hv.Curve] = []
-    for name in frag_names:
-        eic = hv.Curve(eic_df, kdims=["rt"], vdims=[name, "scan_uid"]).opts(
-            title=name,
-            xlabel="RT (s)",
-            ylabel=f"Inty_f{len(eic_plots)}",
-            width=250,
-            height=200,
-            axiswise=True,
-            color="black",
-            tools=[HoverTool(tooltips=[("rt", "@rt"), ("scan_uid", "@scan_uid")])],
-        )
-        eic_plots.append(eic)
-
-    # add as
-
-    layout = hv.Layout(eic_plots).cols(4)
-    if link_x:
-        layout = layout.opts(shared_axes=True)
-
-    if filename is not None:
-        if filename.endswith(".html"):
-            panel.panel(layout).save(filename, embed=True)  # type: ignore[attr-defined]
-        else:
-            hv.save(layout, filename, fmt="png")
-    else:
-        panel.panel(layout).show()
-
-
-def plot_ms2_cycle(
-    self,
-    cycle=None,
-    filename=None,
-    title=None,
-    cmap=None,
-    raster_dynamic=True,
-    raster_max_px=8,
-    raster_threshold=0.8,
-    centroid=True,
-    deisotope=True,
-):
-    if self.file_obj is None:
-        print("Please load a mzML file first.")
-        return
-
-    if cycle is None:
-        print("Please provide a cycle number.")
-        return
-
-    if cycle not in self.scans_df["cycle"].unique():
-        print("Cycle number not found in scans_df.")
-        return
-
-    if cmap is None:
-        cmap = "iridescent_r"
-    elif cmap == "grey":
-        cmap = "Greys256"
-
-    # find all scans in cycle
-    scans = self.scans_df.filter(pl.col("cycle") == cycle)
-    scans = scans.filter(pl.col("ms_level") == 2)
-
-    ms2data = []
-    # iterate through all rows
-    for scan in scans.iter_rows(named=True):
-        scan_uid = scan["scan_uid"]
-        # get spectrum
-        spec = self.get_spectrum(
-            scan_uid,
-            precursor_trim=None,
-            centroid=centroid,
-            deisotope=deisotope,
-        )
-        if spec.mz.size == 0:
-            continue
-        d = {
-            "prec_mz": [scan["prec_mz"]] * spec.mz.size,
-            "mz": spec.mz,
-            "inty": spec.inty,
-        }
-        ms2data.append(d)
-
-    # convert to pandas DataFrame
-    spectradf = pd.DataFrame(ms2data)
-
-    # remove any inty<1
-    spectradf = spectradf[spectradf["inty"] >= 1]
-    # keep only rt, mz, and inty
-    spectradf = spectradf[["prec_mz", "mz", "inty"]]
-    maxrt = spectradf["prec_mz"].max()
-    minrt = spectradf["prec_mz"].min()
-    maxmz = spectradf["mz"].max()
-    minmz = spectradf["mz"].min()
-
-    # TODO elem not used
-    def new_bounds_hook(plot, elem):
-        x_range = plot.state.x_range
-        y_range = plot.state.y_range
-        x_range.bounds = minrt, maxrt
-        y_range.bounds = minmz, maxmz
-
-    points = hv.Points(
-        spectradf,
-        kdims=["prec_mz", "mz"],
-        vdims=["inty"],
-        label="MS1 survey scans",
-    ).opts(
-        fontsize={"title": 16, "labels": 14, "xticks": 6, "yticks": 12},
-        color=np.log(dim("inty")),
-        colorbar=True,
-        cmap="Magma",
-        tools=["hover"],
-    )
-
-    raster = hd.rasterize(
-        points,
-        aggregator=ds.max("inty"),
-        interpolation="bilinear",
-        dynamic=raster_dynamic,  # alpha=10,                min_alpha=0,
-    ).opts(
-        active_tools=["box_zoom"],
-        cmap=process_cmap(cmap, provider="bokeh"),  # blues
-        tools=["hover"],
-        hooks=[new_bounds_hook],
-        width=1000,
-        height=1000,
-        cnorm="log",
-        xlabel="Q1 m/z",
-        ylabel="m/z",
-        colorbar=True,
-        colorbar_position="right",
-        axiswise=True,
-    )
-
-    overlay = hd.dynspread(
-        raster,
-        threshold=raster_threshold,
-        how="add",
-        shape="square",
-        max_px=raster_max_px,
-    )
-
-    """
-    feature_points_1 = None
-    feature_points_2 = None
-    feature_points_3 = None
-    feature_points_4 = None
-    feature_points_iso = None
-    # Plot features as red dots if features is True
-    if self.features_df is not None and show_features:
-        feats = self.features_df.clone()
-        # Convert to pandas for operations that require pandas functionality
-        if hasattr(feats, 'to_pandas'):
-            feats = feats.to_pandas()
-        # if ms2_scans is not null, keep only the first element of the list
-        feats['ms2_scans'] = feats['ms2_scans'].apply(lambda x: x[0] if type(x) == list else x)
-        # keep only iso==0, i.e. the main
-        feats = feats[feats['iso']==0]
-        # find features with ms2_scans not None  and iso==0
-        features_df = feats[feats['ms2_scans'].notnull()]
-        feature_points_1 = hv.Points(
-        features_df, kdims=["rt", "mz"], vdims=["feature_uid", "inty", "quality", "rt_delta", "ms2_scans"], label="Features with MS2 data"
-        ).options(
-        color=color_1,
-        marker=marker,
-        size=size_1,
-        tools=["hover"],
-        )
-        # find features without MS2 data
-        features_df = feats[feats['ms2_scans'].isnull()]
-        feature_points_2 = hv.Points(
-        features_df, kdims=["rt", "mz"], vdims=["feature_uid", "inty", "quality", "rt_delta"], label="Features without MS2 data"
-        ).options(
-        color='red',
-        size=size_2,
-        marker=marker,
-        tools=["hover"],
-        )
-
-        if show_isotopes:
-            feats = self.features_df
-            features_df = feats[feats['iso']>0]
-            feature_points_iso = hv.Points(
-            features_df, kdims=["rt", "mz"], vdims=["feature_uid", "inty", "quality", "rt_delta", "iso", "iso_of"], label="Isotopes"
-            ).options(
-            color='violet',
-            marker=marker,
-            size=size_1,
-            tools=["hover"],
-            )
-    if show_ms2:
-        # find all self.scans_df with mslevel 2 that are not linked to a feature
-        ms2_orphan = self.scans_df.filter(pl.col('ms_level')==2).filter(pl.col("feature_uid")<0)
-
-        if len(ms2_orphan) > 0:
-            # pandalize
-            ms2 = ms2_orphan.to_pandas()
-            feature_points_3 = hv.Points(
-            ms2, kdims=["rt", "prec_mz"], vdims=["index", "inty_tot", "bl"], label="Orphan MS2 scans"
-            ).options(
-            color=color_2,
-            marker='x',
-            size=size_2,
-            tools=["hover"],
-            )
-
-        ms2_linked = self.scans_df.filter(pl.col('ms_level')==2).filter(pl.col("feature_uid")>=0)
-        if len(ms2_linked) > 0:
-            # pandalize
-            ms2 = ms2_linked.to_pandas()
-            feature_points_4 = hv.Points(
-            ms2, kdims=["rt", "prec_mz"], vdims=["index", "inty_tot", "bl"], label="Linked MS2 scans"
-            ).options(
-            color=color_1,
-            marker='x',
-            size=size_2,
-            tools=["hover"],
-            )
-
-
-    if feature_points_4 is not None:
-        overlay = overlay * feature_points_4
-    if feature_points_3 is not None:
-        overlay = overlay * feature_points_3
-    if feature_points_1 is not None:
-        overlay = overlay * feature_points_1
-    if not show_only_features_with_ms2:
-        if feature_points_2 is not None:
-            overlay = overlay * feature_points_2
-    if feature_points_iso is not None:
-        overlay = overlay * feature_points_iso
-    """
-    if title is not None:
-        overlay = overlay.opts(title=title)
-
-    # Create a panel layout
-    layout = panel.Column(overlay)
-
-    if filename is not None:
-        # if filename includes .html, save the panel layout to an HTML file
-        if filename.endswith(".html"):
-            layout.save(filename, embed=True)
-        else:
-            # save the panel layout as a png
-            hv.save(overlay, filename, fmt="png")
-    else:
-        # Display the panel layout
-        layout.show()
-
-
-def plot_ms2_q1(
-    self,
-    feature_uid=None,
-    q1_width=10.0,
-    mz_tol=0.01,
-    link_x=True,
-    n=20,
-    deisotope=True,
-    centroid=True,
-    filename=None,
-):
-    # plots the EIC for a given feature id including the EIC of the top n MS2 fragments
-
-    if feature_uid is None:
-        print("Please provide a feature id.")
-        return
-    # check if feature_uid is in features_df
-    if feature_uid not in self.features_df["feature_uid"].values:
-        print("Feature id not found in features_df.")
-
-    feature = self.features_df[self.features_df["feature_uid"] == feature_uid]
-    # get top n fragments
-    ms2_specs = feature["ms2_specs"].values[0]
-    if ms2_specs is None:
-        print("No MS2 data found for this feature.")
-        return
-
-    if len(ms2_specs) == 0:
-        print("No MS2 data found for this feature.")
-        return
-    # get the MS2 spectrum
-    # get the mz of the top n fragments
-    ms2_specs_df = ms2_specs[0].pandalize()
-    ms2_specs_df = ms2_specs_df.sort_values(by="inty", ascending=False)
-    ms2_specs_df = ms2_specs_df.head(n)
-    top_mzs = ms2_specs_df["mz"].values.tolist()
-
-    # cycles is the cycle of the feature plus/minus q1_width
-    feature_scan = self.find_closest_scan(feature["rt"].values[0])
-    cycle = feature_scan["cycle"].values[0]
-    scans = self.scans_df.filter(pl.col("cycle") == cycle)
-    scans = scans.filter(pl.col("ms_level") == 2)
-    # find the scan in cycle whose 'prec_mz' is the closest to the feature['mz']
-    scan_uid = scans[(scans["prec_mz"] - feature["mz"]).abs().arg_sort()[:1]][
-        "scan_uid"
-    ][0]
-    # get q1_width scans before and after the scan_uid
-    scans = self.scans_df.filter(pl.col("scan_uid") >= scan_uid - q1_width)
-    scans = scans.filter(pl.col("scan_uid") <= scan_uid + q1_width)
-    scan_uids = scans["scan_uid"].to_list()
-    q1s = scans["prec_mz"].to_list()
-
-    q1_prod = self._spec_to_mat(
-        scan_uids,
-        mz_ref=top_mzs,
-        mz_tol=mz_tol,
-        deisotope=deisotope,
-        centroid=centroid,
-    )
-    q1_df = pd.DataFrame({"q1": q1s})
-
-    frag_names = []
-    for i, mz in enumerate(top_mzs):
-        # add column to q1_df
-        name = f"frag {mz:.3f}"
-        # if q1_ratio exists, add it to the name
-        if "q1_ratio" in ms2_specs_df.columns:
-            q1_ratio = ms2_specs_df["q1_ratio"].values[i]
-            name += f" q1r: {q1_ratio:.2f}"
-        frag_names.append(name)
-        q1_df[name] = q1_prod[i]
-    # add scan_uid to q1_df for the tooltips
-    q1_df["scan_uid"] = scan_uids
-
-    # create a plot for all columns in eic_df
-    eic_plots: list[hv.Curve] = []
-    for name in frag_names:
-        eic = hv.Curve(q1_df, kdims=["q1"], vdims=[name, "scan_uid"]).opts(
-            title=name,
-            xlabel="Q1 (m/z)",
-            ylabel=f"Inty_f{len(eic_plots)}",
-            width=250,
-            height=200,
-            axiswise=True,
-            color="black",
-            tools=[HoverTool(tooltips=[("Q1", "@q1"), ("scan_uid", "@scan_uid")])],
-        )
-        eic_plots.append(eic)
-
-    # add as
-
-    layout = hv.Layout(eic_plots).cols(4)
-    if link_x:
-        layout = layout.opts(shared_axes=True)
-
-    if filename is not None:
-        if filename.endswith(".html"):
-            panel.panel(layout).save(filename, embed=True)  # type: ignore[attr-defined]
-        else:
-            hv.save(layout, filename, fmt="png")
-    else:
-        panel.panel(layout).show()
-
-
-def plot_dda_stats(
-    self,
-    filename=None,
-):
-    """
-    Generates scatter plots for DDA statistics.
-    This method retrieves statistical data using the `get_dda_stats` method, filters relevant
-    columns, and preprocesses the data by replacing any values below 0 with None. It then creates
-    a scatter plot for each metric specified in the `cols_to_plot` list. Each scatter plot uses "cycle"
-    as the x-axis, and the corresponding metric as the y-axis. In addition, common hover tooltips are
-    configured to display auxiliary data including "index", "cycle", "rt", and all other metric values.
-    If the `filename` parameter is provided:
-        - If it ends with ".html", the layout is saved as an interactive HTML file using Panel.
-        - Otherwise, the layout is saved as a PNG image using HoloViews.
-    If no filename is provided, the interactive panel is displayed.
-    Parameters:
-        filename (str, optional): The path and filename where the plot should be saved. If the filename
-            ends with ".html", the plot is saved as an HTML file; otherwise, it is saved as a PNG image.
-            If not provided, the plot is displayed interactively.
-    Notes:
-        - The method requires the holoviews, panel, and bokeh libraries for visualization.
-        - The data is expected to include the columns 'index', 'cycle', 'rt', and the metrics listed in
-            `cols_to_plot`.
-    """
-    stats = self.get_dda_stats()
-    cols_to_plot = [
-        "inty_tot",
-        "bl",
-        "ms2_n",
-        "time_cycle",
-        "time_ms1_to_ms1",
-        "time_ms1_to_ms2",
-        "time_ms2_to_ms2",
-        "time_ms2_to_ms1",
-    ]
-    # Ensure that 'index' and 'rt' are kept for hover along with the columns to plot
-    stats = stats[["scan_uid", "cycle", "rt", *cols_to_plot]]
-    # set any value < 0 to None
-    stats[stats < 0] = None
-
-    # Create a Scatter for each column in cols_to_plot stacked vertically, with hover enabled
-    scatter_plots = []
-    # Define common hover tooltips for all plots including all cols_to_plot
-    common_tooltips = [
-        ("scan_uid", "@scan_uid"),
-        ("cycle", "@cycle"),
-        ("rt", "@rt"),
-    ] + [(c, f"@{c}") for c in cols_to_plot]
-    for col in cols_to_plot:
-        hover = HoverTool(tooltips=common_tooltips)
-        scatter = hv.Scatter(
-            stats,
-            kdims="cycle",
-            vdims=[col, "scan_uid", "rt"] + [c for c in cols_to_plot if c != col],
-        ).opts(
-            title=col,
-            xlabel="Cycle",
-            ylabel=col,
-            height=250,
-            width=800,
-            tools=[hover],
-            size=3,
-        )
-        scatter_plots.append(scatter)
-
-    layout = hv.Layout(scatter_plots).cols(1)
-    if filename is not None:
-        if filename.endswith(".html"):
-            panel.panel(layout).save(filename, embed=True)  # type: ignore[attr-defined]
-        else:
-            hv.save(layout, filename, fmt="png")
-    else:
-        panel.panel(layout).show()
-
-
-def plot_feature_stats(
-    self,
-    filename=None,
-):
-    """
-    Generates overlaid distribution plots for selected feature metrics.
-    The distributions are created separately for features with and without MS2 data.
-    Metrics include intensity, quality, retention time, m/z (and m/z delta), number of MS2 peaks,
-    summed MS2 intensities, and the MS2-to-MS1 ratio. The plots help to visualize the distribution
-    differences between features that are linked to MS2 spectra and those that are not.
-
-    Parameters:
-        filename (str, optional): The output filename. If the filename ends with ".html",
-                                    the plot is saved as an interactive HTML file; otherwise,
-                                    if provided, the plot is saved as a PNG image. If not provided,
-                                    the interactive plot is displayed.
-
-    Returns:
-        None
-    """
-    # Work on a copy of features_df
-    feats = self.features_df.clone()
-    # Convert to pandas for operations that require pandas functionality
-    if hasattr(feats, "to_pandas"):
-        feats = feats.to_pandas()
-    # Compute m/z delta for each feature
-    feats["mz_delta"] = feats["mz_end"] - feats["mz_start"]
-    # Add a column with the number of peaks in the MS2 spectrum
-    feats["MS2peaks"] = feats["ms2_specs"].apply(
-        lambda x: len(x[0]) if x is not None else 0,
-    )
-    # Add a column with the sum of intensities in the MS2 spectrum
-    feats["MS2int"] = feats["ms2_specs"].apply(
-        lambda x: sum(x[0].inty) if x is not None else 0,
-    )
-
-    # Calculate the ratio of MS2 to MS1 intensities
-    feats["MS2toMS1"] = feats["MS2int"] / feats["inty"]
-    # Apply log10 transformation to intensity, quality, and MS2int columns (handling non-positive values)
-    feats["inty"] = np.where(feats["inty"] <= 0, np.nan, np.log10(feats["inty"]))
-    # COMMENT: AR was bugging
-    # feats["chrom_heights"] = np.where(
-    #     feats["chrom_heights"] <= 0, np.nan, np.log10(feats["chrom_heights"])
-    # )
-
-    feats["quality"] = np.where(
-        feats["quality"] <= 0,
-        np.nan,
-        np.log10(feats["quality"]),
-    )
-    feats["MS2int"] = np.where(feats["MS2int"] <= 0, np.nan, np.log10(feats["MS2int"]))
-
-    # Separate features based on presence of MS2 data
-    feats_with_MS2 = feats[feats["ms2_scans"].notnull()]
-    feats_without_MS2 = feats[feats["ms2_scans"].isnull()]
-
-    # Define the metrics to plot
-    cols_to_plot = [
-        "mz",
-        "mz_delta",
-        "inty",
-        "quality",
-        "rt",
-        "rt_delta",
-        "chrom_coherence",
-        "chrom_prominence",
-        "chrom_prominence_scaled",
-        # COMMENT: AR was bugging
-        # "chrom_heights",
-        # "chrom_heights_scaled",
-        "MS2peaks",
-        "MS2int",
-        "MS2toMS1",
-    ]
-
-    # Ensure an index column is available for plotting
-    feats["index"] = feats.index
-
-    density_plots = []
-    # Create overlaid distribution plots for each metric
-    for col in cols_to_plot:
-        # Extract non-null values from both groups
-        data_with = feats_with_MS2[col].dropna().values
-        data_without = feats_without_MS2[col].dropna().values
-
-        # Create distribution elements for features with and without MS2
-        dist_with = hv.Distribution(data_with, label="With MS2").opts(
-            color="red",
-            alpha=0.6,
-        )
-        dist_without = hv.Distribution(data_without, label="Without MS2").opts(
-            color="blue",
-            alpha=0.6,
-        )
-
-        # Overlay the distributions with a legend and hover tool enabled
-        overlay = (dist_with * dist_without).opts(
-            title=col,
-            show_legend=True,
-            tools=["hover"],
-        )
-        density_plots.append(overlay)
-
-    # Arrange the plots in a layout with three columns
-    layout = hv.Layout(density_plots).cols(3).opts(shared_axes=False)
-
-    # Save or display the layout based on the filename parameter
-    if filename is not None:
-        if filename.endswith(".html"):
-            panel.panel(layout).save(filename, embed=True)  # type: ignore[attr-defined]
-        else:
-            hv.save(layout, filename, fmt="png")
-    else:
-        panel.panel(layout).show()
-
-
-def plot_tic(
-    self,
-    title=None,
-    filename=None,
-):
-    # get all ms_level ==1 scans from sefl.scans_df
-    scans = self.scans_df.filter(pl.col("ms_level") == 1)
-    # select rt, scan_uid and inty_tot, convert to pandas
-    data = scans[["rt", "scan_uid", "inty_tot"]].to_pandas()
-    # sort by rt
-    data = data.sort_values("rt")
-
-    # plot using hv.Curve
-    tic = hv.Curve(data, kdims=["rt"], vdims=["inty_tot"])
-    tic.opts(
-        title=title,
-        xlabel="Retention Time (min)",
-        ylabel="TIC",
-        height=250,
-        width=100,
-    )
+"""
+_plots.py
+
+This module provides visualization functions for mass spectrometry data analysis.
+It contains plotting utilities for extracted ion chromatograms (EICs), 2D data maps,
+feature visualizations, and interactive dashboards using modern visualization libraries.
+
+Key Features:
+- **Extracted Ion Chromatograms (EICs)**: Interactive chromatographic plotting with feature annotations.
+- **2D Data Visualization**: Mass spectrometry data visualization with datashader for large datasets.
+- **Feature Plotting**: Visualize detected features with retention time and m/z information.
+- **Interactive Dashboards**: Create interactive panels for data exploration and analysis.
+- **Multi-Sample Plotting**: Comparative visualizations across multiple samples.
+- **Export Capabilities**: Save plots in various formats (HTML, PNG, SVG).
+
+Dependencies:
+- `holoviews`: For high-level data visualization and interactive plots.
+- `datashader`: For rendering large datasets efficiently.
+- `panel`: For creating interactive web applications and dashboards.
+- `bokeh`: For low-level plotting control and customization.
+- `polars` and `pandas`: For data manipulation and processing.
+- `numpy`: For numerical computations.
+
+Functions:
+- `plot_eic()`: Generate extracted ion chromatograms with feature overlays.
+- `plot_2d()`: Create 2D mass spectrometry data visualizations.
+- `plot_features()`: Visualize detected features in retention time vs m/z space.
+- Various utility functions for plot styling and configuration.
+
+Supported Plot Types:
+- Extracted Ion Chromatograms (EIC)
+- Total Ion Chromatograms (TIC)
+- Base Peak Chromatograms (BPC)
+- 2D intensity maps (RT vs m/z)
+- Feature scatter plots
+- Interactive dashboards
+
+See Also:
+- `parameters._plot_parameters`: For plot-specific parameter configuration.
+- `single.py`: For applying plotting methods to ddafile objects.
+- `study.py`: For study-level visualization functions.
+
+"""
+
+import os
+
+import datashader as ds
+import holoviews as hv
+import holoviews.operation.datashader as hd
+import numpy as np
+import pandas as pd
+import panel
+import polars as pl
+
+from bokeh.models import HoverTool
+from holoviews import dim
+from holoviews.plotting.util import process_cmap
+from matplotlib.colors import rgb2hex
+
+# Parameters removed - using hardcoded defaults
+
+
+hv.extension("bokeh")
+
+
+def plot_eic(
+    self,
+    feature_uid=None,
+    filename=None,
+    rt_tol=10,
+    rt_tol_factor_plot=1,
+    mz_tol=0.0005,
+    mz_tol_factor_plot=1,
+    link_x=False,
+):
+    """
+    Plot Extracted Ion Chromatograms (EICs) for one or more features using MS1 data and feature metadata.
+
+    This function filters MS1 data based on retention time (rt) and mass-to-charge ratio (mz) windows
+    derived from feature information in `features_df`. It then generates interactive EIC plots using
+    HoloViews, with feature retention time windows annotated. Plots can be displayed interactively or
+    saved to a file.
+
+    Parameters:
+        feature_uid (int or list of int, optional):
+            Feature identifier(s) for EIC generation. If None, EICs for all features in `features_df` are plotted.
+        filename (str, optional):
+            Output file path. If ending with `.html`, saves as interactive HTML; otherwise, saves as PNG.
+            If not provided, displays the plot interactively.
+        rt_tol (float, default=10):
+            Retention time tolerance (in seconds) added to feature boundaries for MS1 data filtering.
+        rt_tol_factor_plot (float, default=1):
+            Retention time tolerance factor.
+        mz_tol (float, default=0.0005):
+            m/z tolerance added to feature boundaries for MS1 data filtering.
+        mz_tol_factor_plot (float, default=1):
+            m/z time tolerance factor.
+        link_x (bool, default=True):
+            If True, links the x-axes (retention time) across all EIC subplots.
+
+    Returns:
+        None
+
+    Notes:
+        - Uses `features_df` for feature metadata and `ms1_df` (Polars DataFrame) for MS1 data.
+        - Aggregates MS1 intensities by retention time.
+        - Utilizes HoloViews for visualization and Panel for layout/display.
+    """
+    # plots the EIC for a given feature id
+    # If rt or mz are not provided, they are extracted from features_df using the supplied feature id (feature_uid)
+
+    feature_uids = feature_uid
+    # if feature_uids is None, plot all features
+    if feature_uids is None:
+        feats = self.features_df.clone()
+    else:
+        if isinstance(feature_uids, int):
+            feature_uids = [feature_uids]
+        # select only the features with feature_uid in feature_uids
+        feats = self.features_df[self.features_df["feature_uid"].is_in(feature_uids)].clone()
+
+    # make sure feature_uid is a list of integers
+
+    eic_plots = []
+    feature_uids = feats["feature_uid"].values.tolist()
+    mz_tol_plot = mz_tol * mz_tol_factor_plot
+    rt_tol_plot = rt_tol * rt_tol_factor_plot
+    # iterate over the list of feature_uid
+    for feature_uid in feature_uids:
+        # Retrieve the feature info
+        feature_row = feats[feats["feature_uid"] == feature_uid]
+        # rt = feature_row["rt"].values[0]
+        rt_start = feature_row["rt_start"].values[0]
+        rt_end = feature_row["rt_end"].values[0]
+        mz = feature_row["mz"].values[0]
+        mz_start = feature_row["mz_start"].values[0]
+        mz_end = feature_row["mz_end"].values[0]
+
+        # filter self.ms1_df with rt_start, rt_end, mz_start, mz_end
+        eic_df = self.ms1_df.filter(
+            pl.col("rt") >= rt_start - rt_tol_plot,
+            pl.col("rt") <= rt_end + rt_tol_plot,
+        )
+        eic_df = eic_df.filter(
+            pl.col("mz") >= mz_start - mz_tol_plot,
+            pl.col("mz") <= mz_end + mz_tol_plot,
+        )
+
+        if eic_df.is_empty():
+            print("No MS1 data found in the specified window.")
+            continue
+
+        # convert to pandas DataFrame
+        eic_df = eic_df.to_pandas()
+        # aggregate all points with the same rt using the sum of inty
+        eic_df = eic_df.groupby("rt").agg({"inty": "sum"}).reset_index()
+        yname = f"inty_{feature_uid}"
+        eic_df.rename(columns={"inty": yname}, inplace=True)
+
+        # Plot the EIC using bokeh and ensure axes are independent by setting axiswise=True
+        eic = hv.Curve(eic_df, kdims=["rt"], vdims=[yname]).opts(
+            title=f"EIC for feature {feature_uid}, mz = {mz:.4f}",
+            xlabel="Retention time (s)",
+            ylabel="Intensity",
+            width=1000,
+            tools=["hover"],
+            height=250,
+            axiswise=True,
+            color="black",
+        )
+
+        # Add vertical lines at the start and end of the retention time
+        eic = eic * hv.VLine(rt_start).opts(
+            color="blue",
+            line_width=1,
+            line_dash="dashed",
+            axiswise=True,
+        )
+        eic = eic * hv.VLine(rt_end).opts(
+            color="blue",
+            line_width=1,
+            line_dash="dashed",
+            axiswise=True,
+        )
+
+        # Append the subplot without linking axes
+        eic_plots.append(eic)
+    if link_x:
+        # Create a layout with shared x-axis for all EIC plots
+        layout = hv.Layout(eic_plots).opts(shared_axes=True)
+    else:
+        layout = hv.Layout(eic_plots).opts(shared_axes=False)
+
+    layout = layout.cols(1)
+    layout = panel.Column(layout)
+    if filename is not None:
+        # if filename includes .html, save the panel layout to an HTML file
+        if filename.endswith(".html"):
+            layout.save(filename, embed=True)
+        else:
+            # save the panel layout as a png
+            hv.save(layout, filename, fmt="png")
+    else:
+        # Display the panel layout
+        layout.show()
+
+
+def plot_2d(
+    self,
+    filename=None,
+    show_features=True,
+    show_only_features_with_ms2=False,
+    show_isotopes=False,
+    show_ms2=False,
+    title=None,
+    cmap=None,
+    marker="circle",
+    markersize=10,
+    raster_dynamic=True,
+    raster_max_px=8,
+    raster_threshold=0.8,
+    mz_range=None,
+    rt_range=None,
+):
+    """
+    Plot a two-dimensional visualization of MS1 survey scan data with optional overlays
+    of feature and MS2 scan information.
+    This method creates a plot from the internal MS1 data loaded into self.ms1_df
+    and optionally overlays various feature and MS2 information depending on the provided
+    parameters. The visualization is built using HoloViews and Holoviews dynamic rasterization,
+    together with Panel for layout and exporting.
+    Parameters:
+        filename (str, optional):
+            Path to save the plot. If provided and ends with ".html", the plot is saved as an
+            interactive HTML file; otherwise, it is saved as a PNG image.
+        show_features (bool, default True):
+            Whether to overlay detected features on the plot.
+        show_only_features_with_ms2 (bool, default False):
+            If True, only display features that have associated MS2 scans. When False,
+            features without MS2 data are also shown.
+        show_isotopes (bool, default False):
+            Whether to overlay isotope information on top of the features.
+        show_ms2 (bool, default False):
+            Whether to overlay MS2 scan information on the plot.
+        title (str, optional):
+            Title of the plot.
+        cmap (str, optional):
+            Colormap to use for the background rasterized data. Defaults to "iridescent_r" unless
+            modified (e.g., if set to "grey", it is changed to "Greys256").
+        marker (str, default 'circle'):
+            Marker type to use for feature and MS2 points.
+        markersize (int, default 10):
+            Base size of the markers used for plotting points.
+        raster_dynamic (bool, default True):
+            Whether to use dynamic rasterization for the background point cloud.
+        raster_max_px (int, default 8):
+            Maximum pixel size for dynamic rasterization when using dynspread.
+        raster_threshold (float, default 0.8):
+            Threshold used for the dynspread process in dynamic rasterization.
+    Behavior:
+        - Checks for a loaded mzML file by verifying that self.file_obj is not None.
+        - Converts internal MS1 data (a Polars DataFrame) to a Pandas DataFrame and filters out low-intensity
+          points (inty < 1).
+        - Sets up the plot bounds for retention time (rt) and mass-to-charge ratio (mz) using a hook function.
+        - Renders the MS1 data as a background rasterized image with a logarithmic intensity normalization.
+        - Conditionally overlays feature points (with and without MS2 information), isotopes (if requested),
+          and MS2 scan points based on internal DataFrame data.
+        - Depending on the filename parameter, either displays the plot interactively using Panel or
+          saves it as an HTML or PNG file.
+    Returns:
+        None
+    Side Effects:
+        - May print a warning if no mzML file is loaded.
+        - Either shows the plot interactively or writes the output to a file.
+    """
+
+    if self.ms1_df is None:
+        self.logger.error("No MS1 data available.")
+        return
+
+    if cmap is None:
+        cmap = "iridescent_r"
+    elif cmap == "grey":
+        cmap = "Greys256"
+
+    # get columns rt, mz, inty from self.ms1_df, It's polars DataFrame
+    spectradf = self.ms1_df.select(["rt", "mz", "inty"])
+    # remove any inty<1
+    spectradf = spectradf.filter(pl.col("inty") >= 1)
+    # keep only rt, mz, and inty
+    spectradf = spectradf.select(["rt", "mz", "inty"])
+    if mz_range is not None:
+        spectradf = spectradf[(spectradf["mz"] >= mz_range[0]) & (spectradf["mz"] <= mz_range[1])]
+    if rt_range is not None:
+        spectradf = spectradf[(spectradf["rt"] >= rt_range[0]) & (spectradf["rt"] <= rt_range[1])]
+    maxrt = spectradf["rt"].max()
+    minrt = spectradf["rt"].min()
+    maxmz = spectradf["mz"].max()
+    minmz = spectradf["mz"].min()
+
+    def new_bounds_hook(plot, elem):
+        x_range = plot.state.x_range
+        y_range = plot.state.y_range
+        x_range.bounds = minrt, maxrt
+        y_range.bounds = minmz, maxmz
+
+    points = hv.Points(
+        spectradf,
+        kdims=["rt", "mz"],
+        vdims=["inty"],
+        label="MS1 survey scans",
+    ).opts(
+        fontsize={"title": 16, "labels": 14, "xticks": 6, "yticks": 12},
+        color=np.log(dim("inty")),
+        colorbar=True,
+        cmap="Magma",
+        tools=["hover"],
+    )
+
+    size_1 = 1 * markersize
+    color_1 = "forestgreen"
+    size_2 = 1 * markersize
+    color_2 = "darkorange"
+    if filename is not None:
+        dyn = False
+        if not filename.endswith(".html"):
+            size_1 = 2
+            color_1 = "forestgreen"
+            size_2 = 2
+            color_2 = "darkorange"
+            raster_dynamic = False
+
+    dyn = raster_dynamic
+    raster = hd.rasterize(
+        points,
+        aggregator=ds.max("inty"),
+        interpolation="bilinear",
+        dynamic=dyn,  # alpha=10,                min_alpha=0,
+    ).opts(
+        active_tools=["box_zoom"],
+        cmap=process_cmap(cmap, provider="bokeh"),  # blues
+        tools=["hover"],
+        hooks=[new_bounds_hook],
+        width=1000,
+        height=1000,
+        cnorm="log",
+        xlabel="Retention time (s)",
+        ylabel="m/z",
+        colorbar=True,
+        colorbar_position="right",
+        axiswise=True,
+    )
+
+    raster = hd.dynspread(
+        raster,
+        threshold=raster_threshold,
+        how="add",
+        shape="square",
+        max_px=raster_max_px,
+    )
+    feature_points_1 = None
+    feature_points_2 = None
+    feature_points_3 = None
+    feature_points_4 = None
+    feature_points_iso = None
+    # Plot features as red dots if features is True
+    if self.features_df is not None and show_features:
+        feats = self.features_df.clone()
+        # Convert to pandas for operations that require pandas functionality
+        if hasattr(feats, "to_pandas"):
+            feats = feats.to_pandas()
+        # if ms2_scans is not null, keep only the first element of the list
+        feats["ms2_scans"] = feats["ms2_scans"].apply(
+            lambda x: x[0] if type(x) == list else x,
+        )
+        if mz_range is not None:
+            feats = feats[(feats["mz"] >= mz_range[0]) & (feats["mz"] <= mz_range[1])]
+        if rt_range is not None:
+            feats = feats[(feats["rt"] >= rt_range[0]) & (feats["rt"] <= rt_range[1])]
+        # keep only iso==0, i.e. the main
+        feats = feats[feats["iso"] == 0]
+        # find features with ms2_scans not None  and iso==0
+        features_df = feats[feats["ms2_scans"].notnull()]
+        feature_points_1 = hv.Points(
+            features_df,
+            kdims=["rt", "mz"],
+            vdims=[
+                "feature_uid",
+                "inty",
+                "quality",
+                "rt_delta",
+                "ms2_scans",
+                "chrom_coherence",
+                "chrom_prominence_scaled",
+            ],
+            label="Features with MS2 data",
+        ).options(
+            color=color_1,
+            marker=marker,
+            size=size_1,
+            tools=["hover"],
+        )
+        # find features without MS2 data
+        features_df = feats[feats["ms2_scans"].isnull()]
+        feature_points_2 = hv.Points(
+            features_df,
+            kdims=["rt", "mz"],
+            vdims=[
+                "feature_uid",
+                "inty",
+                "quality",
+                "rt_delta",
+                "chrom_coherence",
+                "chrom_prominence_scaled",
+            ],
+            label="Features without MS2 data",
+        ).options(
+            color="red",
+            size=size_2,
+            marker=marker,
+            tools=["hover"],
+        )
+
+        if show_isotopes:
+            # Use proper Polars filter syntax to avoid boolean indexing issues
+            features_df = self.features_df.filter(pl.col("iso") > 0)
+            # Convert to pandas for plotting compatibility
+            if hasattr(features_df, "to_pandas"):
+                features_df = features_df.to_pandas()
+            feature_points_iso = hv.Points(
+                features_df,
+                kdims=["rt", "mz"],
+                vdims=[
+                    "feature_uid",
+                    "inty",
+                    "quality",
+                    "rt_delta",
+                    "iso",
+                    "iso_of",
+                    "chrom_coherence",
+                    "chrom_prominence_scaled",
+                ],
+                label="Isotopes",
+            ).options(
+                color="violet",
+                marker=marker,
+                size=size_1,
+                tools=["hover"],
+            )
+    if show_ms2:
+        # find all self.scans_df with mslevel 2 that are not linked to a feature
+        ms2_orphan = self.scans_df.filter(pl.col("ms_level") == 2).filter(
+            pl.col("feature_uid") < 0,
+        )
+
+        if len(ms2_orphan) > 0:
+            # pandalize
+            ms2 = ms2_orphan.to_pandas()
+            feature_points_3 = hv.Points(
+                ms2,
+                kdims=["rt", "prec_mz"],
+                vdims=["index", "inty_tot", "bl"],
+                label="Orphan MS2 scans",
+            ).options(
+                color=color_2,
+                marker="x",
+                size=size_2,
+                tools=["hover"],
+            )
+
+        ms2_linked = self.scans_df.filter(pl.col("ms_level") == 2).filter(
+            pl.col("feature_uid") >= 0,
+        )
+        if len(ms2_linked) > 0:
+            # pandalize
+            ms2 = ms2_linked.to_pandas()
+            feature_points_4 = hv.Points(
+                ms2,
+                kdims=["rt", "prec_mz"],
+                vdims=["index", "inty_tot", "bl"],
+                label="Linked MS2 scans",
+            ).options(
+                color=color_1,
+                marker="x",
+                size=size_2,
+                tools=["hover"],
+            )
+
+    overlay = raster
+
+    if feature_points_4 is not None:
+        overlay = overlay * feature_points_4
+    if feature_points_3 is not None:
+        overlay = overlay * feature_points_3
+    if feature_points_1 is not None:
+        overlay = overlay * feature_points_1
+    if not show_only_features_with_ms2 and feature_points_2 is not None:
+        overlay = overlay * feature_points_2
+    if feature_points_iso is not None:
+        overlay = overlay * feature_points_iso
+
+    if title is not None:
+        overlay = overlay.opts(title=title)
+
+    # Create a panel layout
+    layout = panel.Column(overlay)
+
+    if filename is not None:
+        # if filename includes .html, save the panel layout to an HTML file
+        if filename.endswith(".html"):
+            layout.save(filename, embed=True)
+        else:
+            # save the panel layout as a png
+            hv.save(overlay, filename, fmt="png")
+    else:
+        # Display the panel layout
+        layout.show()
+
+
+def plot_2d_oracle(
+    self,
+    oracle_folder=None,
+    link_by_feature_uid=None,
+    colorby="hg",
+    filename=None,
+    min_id_level=None,
+    max_id_level=None,
+    min_ms_level=None,
+    title=None,
+    cmap=None,
+    markersize=10,
+    raster_dynamic=True,
+    raster_max_px=8,
+    raster_threshold=0.8,
+    mz_range=None,
+    rt_range=None,
+):
+    """
+    Plot a 2D overlay visualization of MS1 survey scans and feature annotations, including oracle annotation data if provided.
+
+    This function reads the primary mass spectrometry data, applies filtering, processes oracle annotation data (if provided),
+    and produces an interactive plot combining various data layers. The visualization includes rasterized MS1 data and feature
+    points colored by annotation.
+
+    Parameters:
+        self: The object instance containing MS1 and feature data.
+        oracle_folder (str, optional): Path to the oracle folder containing the annotation file
+            (expected at "<oracle_folder>/diag/summary_by_feature.csv"). If None, oracle data is not used.
+        link_by_feature_uid (bool, optional): Whether to link features by their IDs in the overlay.
+        colorby (str, optional): Parameter that determines the color assignment for annotated features.
+            Expected values include 'hg', 'class', 'id_class', or 'id_hg'. Default is 'hg'.
+        filename (str, optional): Name of the file where the plot should be saved. If provided and ends with
+            ".html", the panel layout is saved as an interactive HTML file; otherwise, the output is saved as a PNG.
+        min_id_level (int, optional): Minimum identification level for oracle annotations to include.
+        max_id_level (int, optional): Maximum identification level for oracle annotations to include.
+        min_ms_level (int, optional): Minimum MS level for features to include.
+        title (str, optional): Title to be displayed on the resulting plot. Default is None.
+        cmap (str, optional): Colormap to be used for the rasterized plot. Acceptable values include None, "grey",
+            "iridescent", or other valid colormap names. Default is None. When None, 'Greys256' is used.
+        markersize (int, optional): Marker size for feature points in the overlay. Default is 10.
+        raster_dynamic (bool, optional): If True, enables dynamic rasterization of the overlay. If filename is provided
+            and does not end with ".html", raster_dynamic is set to False. Default is True.
+        raster_max_px (int, optional): Maximum pixel size for dynamic rasterization. Default is 8.
+        raster_threshold (float, optional): Threshold for dynamic raster spread. Default is 0.8.
+        mz_range (tuple, optional): m/z range for filtering MS1 data.
+        rt_range (tuple, optional): Retention time range for filtering MS1 data.
+
+    Returns:
+        None
+
+    The function either displays the interactive panel layout or saves the visualization to a file based on
+    the provided filename. If the primary file object or feature data is missing, the function prints an
+    informative message and returns without plotting.
+    """
+
+    if self.file_obj is None:
+        print("Please load a file first.")
+        return
+
+    if cmap is None or cmap == "grey":
+        cmap = "Greys256"
+    elif cmap == "iridescent":
+        cmap = "iridescent_r"
+
+    # get columns rt, mz, inty from self.ms1_df, It's polars DataFrame
+    spectradf = self.ms1_df.to_pandas()
+
+    # remove any inty<1
+    spectradf = spectradf[spectradf["inty"] >= 1]
+    # keep only rt, mz, and inty
+    spectradf = spectradf[["rt", "mz", "inty"]]
+    if mz_range is not None:
+        spectradf = spectradf[(spectradf["mz"] >= mz_range[0]) & (spectradf["mz"] <= mz_range[1])]
+    if rt_range is not None:
+        spectradf = spectradf[(spectradf["rt"] >= rt_range[0]) & (spectradf["rt"] <= rt_range[1])]
+
+    maxrt = spectradf["rt"].max()
+    minrt = spectradf["rt"].min()
+    maxmz = spectradf["mz"].max()
+    minmz = spectradf["mz"].min()
+
+    def new_bounds_hook(plot, elem):
+        x_range = plot.state.x_range
+        y_range = plot.state.y_range
+        x_range.bounds = minrt, maxrt
+        y_range.bounds = minmz, maxmz
+
+    points = hv.Points(
+        spectradf,
+        kdims=["rt", "mz"],
+        vdims=["inty"],
+        label="MS1 survey scans",
+    ).opts(
+        fontsize={"title": 16, "labels": 14, "xticks": 6, "yticks": 12},
+        color=np.log(dim("inty")),
+        colorbar=True,
+        cmap="Magma",
+        tools=["hover"],
+    )
+
+    if filename is not None:
+        dyn = False
+        if not filename.endswith(".html"):
+            raster_dynamic = False
+
+    dyn = raster_dynamic
+    raster = hd.rasterize(
+        points,
+        aggregator=ds.max("inty"),
+        interpolation="bilinear",
+        dynamic=dyn,  # alpha=10,                min_alpha=0,
+    ).opts(
+        active_tools=["box_zoom"],
+        cmap=process_cmap(cmap, provider="bokeh"),  # blues
+        tools=["hover"],
+        hooks=[new_bounds_hook],
+        width=1000,
+        height=1000,
+        cnorm="log",
+        xlabel="Retention time (s)",
+        ylabel="m/z",
+        colorbar=True,
+        colorbar_position="right",
+        axiswise=True,
+    )
+    raster = hd.dynspread(
+        raster,
+        threshold=raster_threshold,
+        how="add",
+        shape="square",
+        max_px=raster_max_px,
+    )
+
+    if self.features_df is None:
+        return
+    feats = self.features_df.clone()
+
+    # Convert to pandas for oracle operations that require pandas functionality
+    if hasattr(feats, "to_pandas"):
+        feats = feats.to_pandas()
+
+    # check if annotationfile is not None
+    if oracle_folder is None:
+        return
+    # try to read the annotationfile as a csv file and add it to feats
+    try:
+        oracle_data = pd.read_csv(
+            os.path.join(oracle_folder, "diag", "summary_by_feature.csv"),
+        )
+    except:
+        print(f"Could not read {oracle_folder}/diag/summary_by_feature.csv")
+        return
+
+    if link_by_feature_uid:
+        # scan_idx	slaw_id	slaw_ms2_id	mz	rt	level	formula	ion	species	name	rarity	lib_id	hg	mod	lib	score	score2	score_db	score_db_data	ms2_tic	ms2_evidence	ms2_matched_n	ms2_missed_n	ms2_matched	ms2_missed	ms2_top1
+        cols_to_keep = [
+            "title",
+            "scan_idx",
+            "mslevel",
+            "hits",
+            "id_level",
+            "id_label",
+            "id_ion",
+            "id_class",
+            "id_evidence",
+            "score",
+            "score2",
+        ]
+        oracle_data = oracle_data[cols_to_keep]
+        # extract feature_uid from title. It begins with "fid:XYZ;"
+        oracle_data["feature_uid"] = oracle_data["title"].str.extract(r"fid:(\d+)")
+        oracle_data["feature_uid"] = oracle_data["feature_uid"].astype(int)
+        # sort by id_level, remove duplicate feature_uid, keep the first one
+        oracle_data = oracle_data.sort_values(by=["id_level"], ascending=False)
+        oracle_data = oracle_data.drop_duplicates(subset=["feature_uid"], keep="first")
+    else:
+        cols_to_keep = [
+            "precursor",
+            "rt",
+            "title",
+            "scan_idx",
+            "mslevel",
+            "hits",
+            "id_level",
+            "id_label",
+            "id_ion",
+            "id_class",
+            "id_evidence",
+            "score",
+            "score2",
+        ]
+        # link
+        oracle_data = oracle_data[cols_to_keep]
+        oracle_data["feature_uid"] = None
+        # iterate over the rows and find the feature_uid in feats by looking at the closest rt and mz
+        for i, row in oracle_data.iterrows():
+            candidates = feats[
+                (abs(feats["rt"] - row["rt"]) < 1) & (abs(feats["mz"] - row["precursor"]) < 0.005)
+            ].copy()
+            if len(candidates) > 0:
+                # sort by delta rt
+                candidates["delta_rt"] = abs(candidates["rt"] - row["rt"])
+                candidates = candidates.sort_values(by=["delta_rt"])
+                oracle_data.at[i, "feature_uid"] = candidates["feature_uid"].values[0]
+        # remove precursor and rt columns
+        oracle_data = oracle_data.drop(columns=["precursor", "rt"])
+
+    feats = feats.merge(oracle_data, how="left", on="feature_uid")
+
+    # filter feats by id_level
+    if min_id_level is not None:
+        feats = feats[(feats["id_level"] >= min_id_level)]
+    if max_id_level is not None:
+        feats = feats[(feats["id_level"] <= max_id_level)]
+    if min_ms_level is not None:
+        feats = feats[(feats["mslevel"] >= min_ms_level)]
+
+    feats["color"] = "black"
+
+    cvalues = None
+    if colorby in ["class", "hg", "id_class", "id_hg"]:
+        # replace nans in feats['id_class'] with 'mix'
+        feats["id_class"] = feats["id_class"].fillna("mix")
+        cvalues = feats["id_class"].unique()
+        # sort alphabetically
+        cvalues = sorted(cvalues)
+        # flip the strings left to right
+        fcvalues = [cvalues[i][::-1] for i in range(len(cvalues))]
+        # sort in alphabetical order the flipped strings and return the index
+        idx = np.argsort(fcvalues)
+        # apply to cvalues
+        cvalues = [cvalues[i] for i in idx]
+    elif colorby in ["ion", "id_ion"]:
+        cvalues = feats["id_ion"].unique()
+    elif colorby in ["id_evidence", "ms2_evidence"]:
+        cvalues = feats["id_evidence"].unique()
+
+    if cvalues is not None:
+        num_colors = len(cvalues)
+        cmap = "rainbow"
+        cmap_provider = "colorcet"
+        cm = process_cmap(cmap, ncolors=num_colors, provider=cmap_provider)
+        colors = [
+            rgb2hex(cm[int(i * (len(cm) - 1) / (num_colors - 1))]) if num_colors > 1 else rgb2hex(cm[0])
+            for i in range(num_colors)
+        ]
+        # assign color to each row based on id_class. If id_class is null, assign 'black'
+        feats["color"] = "black"
+
+        for i, c in enumerate(cvalues):
+            if colorby in ["class", "hg", "id_class", "id_hg"]:
+                feats.loc[feats["id_class"] == c, "color"] = colors[i]
+            elif colorby in ["ion", "id_ion"]:
+                feats.loc[feats["id_ion"] == c, "color"] = colors[i]
+            elif colorby in ["id_evidence", "ms2_evidence"]:
+                feats.loc[feats["id_evidence"] == c, "color"] = colors[i]
+
+    # replace NaN with 0 in id_level
+    feats["id_level"] = feats["id_level"].fillna(0)
+    # feature_points_1 are all features with column ms2_scans not null
+    feature_points_1 = None
+    feat_df = feats.copy()
+    feat_df = feat_df[feat_df["id_level"] == 2]
+
+    feature_points_1 = hv.Points(
+        feat_df,
+        kdims=["rt", "mz"],
+        vdims=[
+            "inty",
+            "feature_uid",
+            "id_level",
+            "id_class",
+            "id_label",
+            "id_ion",
+            "id_evidence",
+            "score",
+            "score2",
+            "color",
+        ],
+        label="ID by MS2",
+    ).options(
+        color="color",
+        marker="circle",
+        size=markersize,
+        fill_alpha=1.0,
+        tools=["hover"],
+    )
+
+    # feature_points_2 are all features that have ms2_scans not null and id_level ==1
+    feature_points_2 = None
+    feat_df = feats.copy()
+    feat_df = feat_df[(feat_df["ms2_scans"].notnull()) & (feat_df["id_level"] == 1)]
+    if len(feat_df) > 0:
+        feature_points_2 = hv.Points(
+            feat_df,
+            kdims=["rt", "mz"],
+            vdims=[
+                "inty",
+                "feature_uid",
+                "id_level",
+                "id_label",
+                "id_ion",
+                "id_class",
+                "color",
+            ],
+            label="ID by MS1, with MS2",
+        ).options(
+            color="color",
+            marker="circle",
+            size=markersize,
+            fill_alpha=0.0,
+            tools=["hover"],
+        )
+
+    # feature_points_3 are all features that have ms2_scans null and id_level ==1
+    feature_points_3 = None
+    feat_df = feats.copy()
+    feat_df = feat_df[(feat_df["ms2_scans"].isnull()) & (feat_df["id_level"] == 1)]
+    if len(feat_df) > 0:
+        feature_points_3 = hv.Points(
+            feat_df,
+            kdims=["rt", "mz"],
+            vdims=[
+                "inty",
+                "feature_uid",
+                "id_level",
+                "id_label",
+                "id_ion",
+                "id_class",
+                "color",
+            ],
+            label="ID by MS1, no MS2",
+        ).options(
+            color="color",
+            marker="diamond",
+            size=markersize,
+            fill_alpha=0.0,
+            tools=["hover"],
+        )
+
+    # feature_points_4 are all features that have ms2_scans null and id_level ==0
+    feature_points_4 = None
+    feat_df = feats.copy()
+    feat_df = feat_df[(feat_df["ms2_scans"].notnull()) & (feat_df["id_level"] < 1)]
+    if len(feat_df) > 0:
+        feature_points_4 = hv.Points(
+            feat_df,
+            kdims=["rt", "mz"],
+            vdims=["inty", "feature_uid"],
+            label="No ID, with MS2",
+        ).options(
+            color="gray",
+            marker="circle",
+            size=markersize,
+            fill_alpha=0.0,
+            tools=["hover"],
+        )
+
+    # feature_points_4 are all features that have ms2_scans null and id_level ==0
+    feature_points_5 = None
+    feat_df = feats.copy()
+    feat_df = feat_df[(feat_df["ms2_scans"].isnull()) & (feat_df["id_level"] < 1)]
+    if len(feat_df) > 0:
+        feature_points_5 = hv.Points(
+            feat_df,
+            kdims=["rt", "mz"],
+            vdims=["inty", "feature_uid"],
+            label="No ID, no MS2",
+        ).options(
+            color="gray",
+            marker="diamond",
+            fill_alpha=0.0,
+            size=markersize,
+            tools=["hover"],
+        )
+
+    overlay = raster
+
+    if feature_points_1 is not None:
+        overlay = overlay * feature_points_1
+    if feature_points_2 is not None:
+        overlay = overlay * feature_points_2
+    if feature_points_3 is not None:
+        overlay = overlay * feature_points_3
+    if feature_points_4 is not None:
+        overlay = overlay * feature_points_4
+    # if not show_only_features_with_ms2:
+    if feature_points_5 is not None:
+        overlay = overlay * feature_points_5
+
+    if title is not None:
+        overlay = overlay.opts(title=title)
+
+    # Create a panel layout
+    layout = panel.Column(overlay)
+
+    if filename is not None:
+        # if filename includes .html, save the panel layout to an HTML file
+        if filename.endswith(".html"):
+            layout.save(filename, embed=True)
+        else:
+            # save the panel layout as a png
+            hv.save(overlay, filename, fmt="png")
+    else:
+        # Display the panel layout
+        layout.show()
+
+
+def plot_ms2_eic(
+    self,
+    feature_uid=None,
+    rt_tol=5,
+    mz_tol=0.05,
+    link_x=True,
+    n=20,
+    deisotope=True,
+    centroid=True,
+    filename=None,
+):
+    """
+    Plots the Extracted Ion Chromatograms (EIC) for the precursor and top n MS2 fragment ions of a given feature.
+    Parameters:
+        feature_uid: The feature unique identifier. Must be present in the features dataframe; if None, a message is printed.
+        rt_tol (float, optional): The retention time tolerance (in seconds) to extend the feature's rt start and end values. Default is 5.
+        mz_tol (float, optional): The m/z tolerance used when filtering the precursor and fragment ion intensities. Default is 0.05.
+        link_x (bool, optional): If True, the x-axis (retention time) of all subplots is linked. Default is True.
+        n (int, optional): The number of top MS2 fragment m/z values to consider for plotting. Default is 20.
+        deisotope (bool, optional): Flag that determines whether deisotoping should be applied to the MS2 fragments. Default is True.
+        centroid (bool, optional): Flag that controls whether centroiding is applied to the MS2 data. Default is True.
+        filename (str, optional): If provided, the function saves the plot to the specified file. Supports .html for interactive plots or other formats (e.g., png).
+                                  If None, the plot is displayed instead of being saved.
+    Returns:
+        None
+    Notes:
+        - The function first verifies the existence of the provided feature id and its associated MS2 spectrum.
+        - It retrieves the top n fragments by intensity from the MS2 spectrum and computes the EIC for both the precursor ion and the fragments.
+        - A helper method (_spec_to_mat) is used to convert spectral data into intensity matrices.
+        - The resulting plots include hover tools to display the retention time and scan identifier.
+        - The layout is arranged in a grid (4 columns by default) and may have linked x-axes based on the link_x parameter.
+    """
+    # plots the EIC for a given feature id inlcusind the EIC of the top n MS2 fragments
+
+    if feature_uid is None:
+        print("Please provide a feature id.")
+        return
+    # check if feature_uid is in features_df
+    if feature_uid not in self.features_df["feature_uid"].values:
+        print("Feature id not found in features_df.")
+
+    feature = self.features_df[self.features_df["feature_uid"] == feature_uid]
+    # get top n fragments
+    ms2_specs = feature["ms2_specs"].values[0]
+    if ms2_specs is None:
+        print("No MS2 data found for this feature.")
+        return
+
+    if len(ms2_specs) == 0:
+        print("No MS2 data found for this feature.")
+        return
+    # get the MS2 spectrum
+    # get the mz of the top n fragments
+    ms2_specs_df = ms2_specs[0].pandalize()
+    ms2_specs_df = ms2_specs_df.sort_values(by="inty", ascending=False)
+    ms2_specs_df = ms2_specs_df.head(n)
+    top_mzs = ms2_specs_df["mz"].values.tolist()
+
+    # find rt_start and rt_end of the feature_uid
+    rt_start = feature["rt_start"].values[0] - rt_tol
+    rt_end = feature["rt_end"].values[0] + rt_tol
+    # get the cycle at rt_start and the cycle at rt_end from the closest scan with ms_level == 1
+    scans = self.scans_df.filter(pl.col("ms_level") == 1)
+    scans = scans.filter(pl.col("rt") > rt_start)
+    scans = scans.filter(pl.col("rt") < rt_end)
+    rts = scans["rt"].to_list()
+    if len(scans) == 0:
+        print(f"No scans found between {rt_start} and {rt_end}.")
+        return
+    scan_uids = scans["scan_uid"].to_list()
+    eic_prec = self._spec_to_mat(
+        scan_uids,
+        mz_ref=feature["mz"].values.tolist(),
+        mz_tol=mz_tol,
+        deisotope=False,
+        centroid=True,
+    )
+    # convert eic_prec from matrix to list
+    eic_prec = eic_prec[0].tolist()
+
+    # get all unique cycles from scans
+    cycles = scans["cycle"].unique()
+    scan_uids = []
+    # iterate over all cycles and get the scan_uid of scan with ms_level == 2 and closest precursor_mz to spec.precursor_mz
+    for cycle in cycles:
+        scans = self.scans_df.filter(pl.col("cycle") == cycle)
+        scans = scans.filter(pl.col("ms_level") == 2)
+        scans = scans.filter(pl.col("prec_mz") > feature["mz"] - 5)
+        scans = scans.filter(pl.col("prec_mz") < feature["mz"] + 5)
+        if len(scans) == 0:
+            print(
+                f"No scans found for cycle {cycle} and mz {feature['mz']}. Increase mz_tol tolerance.",
+            )
+            return
+        # get the scan with the closest precursor_mz to feature['mz']
+        scan = scans[(scans["prec_mz"] - feature["mz"]).abs().arg_sort()[:1]]
+        scan_uids.append(scan["scan_uid"][0])
+    eic_prod = self._spec_to_mat(
+        scan_uids,
+        mz_ref=top_mzs,
+        mz_tol=mz_tol,
+        deisotope=deisotope,
+        centroid=centroid,
+    )
+
+    prec_name = f"prec {feature['mz'].values[0]:.3f}"
+    eic_df = pd.DataFrame({"rt": rts, prec_name: eic_prec})
+    # add scan_uid to eic_df for the tooltips
+    eic_df["scan_uid"] = scan_uids
+
+    frag_names = [prec_name]
+    for i, mz in enumerate(top_mzs):
+        # add column to eic_df
+        name = f"frag {mz:.3f}"
+        frag_names.append(name)
+        eic_df[name] = eic_prod[i]
+
+    # create a plot for all columns in eic_df
+    eic_plots: list[hv.Curve] = []
+    for name in frag_names:
+        eic = hv.Curve(eic_df, kdims=["rt"], vdims=[name, "scan_uid"]).opts(
+            title=name,
+            xlabel="RT (s)",
+            ylabel=f"Inty_f{len(eic_plots)}",
+            width=250,
+            height=200,
+            axiswise=True,
+            color="black",
+            tools=[HoverTool(tooltips=[("rt", "@rt"), ("scan_uid", "@scan_uid")])],
+        )
+        eic_plots.append(eic)
+
+    # add as
+
+    layout = hv.Layout(eic_plots).cols(4)
+    if link_x:
+        layout = layout.opts(shared_axes=True)
+
+    if filename is not None:
+        if filename.endswith(".html"):
+            panel.panel(layout).save(filename, embed=True)  # type: ignore[attr-defined]
+        else:
+            hv.save(layout, filename, fmt="png")
+    else:
+        panel.panel(layout).show()
+
+
+def plot_ms2_cycle(
+    self,
+    cycle=None,
+    filename=None,
+    title=None,
+    cmap=None,
+    raster_dynamic=True,
+    raster_max_px=8,
+    raster_threshold=0.8,
+    centroid=True,
+    deisotope=True,
+):
+    if self.file_obj is None:
+        print("Please load a mzML file first.")
+        return
+
+    if cycle is None:
+        print("Please provide a cycle number.")
+        return
+
+    if cycle not in self.scans_df["cycle"].unique():
+        print("Cycle number not found in scans_df.")
+        return
+
+    if cmap is None:
+        cmap = "iridescent_r"
+    elif cmap == "grey":
+        cmap = "Greys256"
+
+    # find all scans in cycle
+    scans = self.scans_df.filter(pl.col("cycle") == cycle)
+    scans = scans.filter(pl.col("ms_level") == 2)
+
+    ms2data = []
+    # iterate through all rows
+    for scan in scans.iter_rows(named=True):
+        scan_uid = scan["scan_uid"]
+        # get spectrum
+        spec = self.get_spectrum(
+            scan_uid,
+            precursor_trim=None,
+            centroid=centroid,
+            deisotope=deisotope,
+        )
+        if spec.mz.size == 0:
+            continue
+        d = {
+            "prec_mz": [scan["prec_mz"]] * spec.mz.size,
+            "mz": spec.mz,
+            "inty": spec.inty,
+        }
+        ms2data.append(d)
+
+    # convert to pandas DataFrame
+    spectradf = pd.DataFrame(ms2data)
+
+    # remove any inty<1
+    spectradf = spectradf[spectradf["inty"] >= 1]
+    # keep only rt, mz, and inty
+    spectradf = spectradf[["prec_mz", "mz", "inty"]]
+    maxrt = spectradf["prec_mz"].max()
+    minrt = spectradf["prec_mz"].min()
+    maxmz = spectradf["mz"].max()
+    minmz = spectradf["mz"].min()
+
+    # TODO elem not used
+    def new_bounds_hook(plot, elem):
+        x_range = plot.state.x_range
+        y_range = plot.state.y_range
+        x_range.bounds = minrt, maxrt
+        y_range.bounds = minmz, maxmz
+
+    points = hv.Points(
+        spectradf,
+        kdims=["prec_mz", "mz"],
+        vdims=["inty"],
+        label="MS1 survey scans",
+    ).opts(
+        fontsize={"title": 16, "labels": 14, "xticks": 6, "yticks": 12},
+        color=np.log(dim("inty")),
+        colorbar=True,
+        cmap="Magma",
+        tools=["hover"],
+    )
+
+    raster = hd.rasterize(
+        points,
+        aggregator=ds.max("inty"),
+        interpolation="bilinear",
+        dynamic=raster_dynamic,  # alpha=10,                min_alpha=0,
+    ).opts(
+        active_tools=["box_zoom"],
+        cmap=process_cmap(cmap, provider="bokeh"),  # blues
+        tools=["hover"],
+        hooks=[new_bounds_hook],
+        width=1000,
+        height=1000,
+        cnorm="log",
+        xlabel="Q1 m/z",
+        ylabel="m/z",
+        colorbar=True,
+        colorbar_position="right",
+        axiswise=True,
+    )
+
+    overlay = hd.dynspread(
+        raster,
+        threshold=raster_threshold,
+        how="add",
+        shape="square",
+        max_px=raster_max_px,
+    )
+
+    """
+    feature_points_1 = None
+    feature_points_2 = None
+    feature_points_3 = None
+    feature_points_4 = None
+    feature_points_iso = None
+    # Plot features as red dots if features is True
+    if self.features_df is not None and show_features:
+        feats = self.features_df.clone()
+        # Convert to pandas for operations that require pandas functionality
+        if hasattr(feats, 'to_pandas'):
+            feats = feats.to_pandas()
+        # if ms2_scans is not null, keep only the first element of the list
+        feats['ms2_scans'] = feats['ms2_scans'].apply(lambda x: x[0] if type(x) == list else x)
+        # keep only iso==0, i.e. the main
+        feats = feats[feats['iso']==0]
+        # find features with ms2_scans not None  and iso==0
+        features_df = feats[feats['ms2_scans'].notnull()]
+        feature_points_1 = hv.Points(
+        features_df, kdims=["rt", "mz"], vdims=["feature_uid", "inty", "quality", "rt_delta", "ms2_scans"], label="Features with MS2 data"
+        ).options(
+        color=color_1,
+        marker=marker,
+        size=size_1,
+        tools=["hover"],
+        )
+        # find features without MS2 data
+        features_df = feats[feats['ms2_scans'].isnull()]
+        feature_points_2 = hv.Points(
+        features_df, kdims=["rt", "mz"], vdims=["feature_uid", "inty", "quality", "rt_delta"], label="Features without MS2 data"
+        ).options(
+        color='red',
+        size=size_2,
+        marker=marker,
+        tools=["hover"],
+        )
+
+        if show_isotopes:
+            feats = self.features_df
+            features_df = feats[feats['iso']>0]
+            feature_points_iso = hv.Points(
+            features_df, kdims=["rt", "mz"], vdims=["feature_uid", "inty", "quality", "rt_delta", "iso", "iso_of"], label="Isotopes"
+            ).options(
+            color='violet',
+            marker=marker,
+            size=size_1,
+            tools=["hover"],
+            )
+    if show_ms2:
+        # find all self.scans_df with mslevel 2 that are not linked to a feature
+        ms2_orphan = self.scans_df.filter(pl.col('ms_level')==2).filter(pl.col("feature_uid")<0)
+
+        if len(ms2_orphan) > 0:
+            # pandalize
+            ms2 = ms2_orphan.to_pandas()
+            feature_points_3 = hv.Points(
+            ms2, kdims=["rt", "prec_mz"], vdims=["index", "inty_tot", "bl"], label="Orphan MS2 scans"
+            ).options(
+            color=color_2,
+            marker='x',
+            size=size_2,
+            tools=["hover"],
+            )
+
+        ms2_linked = self.scans_df.filter(pl.col('ms_level')==2).filter(pl.col("feature_uid")>=0)
+        if len(ms2_linked) > 0:
+            # pandalize
+            ms2 = ms2_linked.to_pandas()
+            feature_points_4 = hv.Points(
+            ms2, kdims=["rt", "prec_mz"], vdims=["index", "inty_tot", "bl"], label="Linked MS2 scans"
+            ).options(
+            color=color_1,
+            marker='x',
+            size=size_2,
+            tools=["hover"],
+            )
+
+
+    if feature_points_4 is not None:
+        overlay = overlay * feature_points_4
+    if feature_points_3 is not None:
+        overlay = overlay * feature_points_3
+    if feature_points_1 is not None:
+        overlay = overlay * feature_points_1
+    if not show_only_features_with_ms2:
+        if feature_points_2 is not None:
+            overlay = overlay * feature_points_2
+    if feature_points_iso is not None:
+        overlay = overlay * feature_points_iso
+    """
+    if title is not None:
+        overlay = overlay.opts(title=title)
+
+    # Create a panel layout
+    layout = panel.Column(overlay)
+
+    if filename is not None:
+        # if filename includes .html, save the panel layout to an HTML file
+        if filename.endswith(".html"):
+            layout.save(filename, embed=True)
+        else:
+            # save the panel layout as a png
+            hv.save(overlay, filename, fmt="png")
+    else:
+        # Display the panel layout
+        layout.show()
+
+
+def plot_ms2_q1(
+    self,
+    feature_uid=None,
+    q1_width=10.0,
+    mz_tol=0.01,
+    link_x=True,
+    n=20,
+    deisotope=True,
+    centroid=True,
+    filename=None,
+):
+    # plots the EIC for a given feature id including the EIC of the top n MS2 fragments
+
+    if feature_uid is None:
+        print("Please provide a feature id.")
+        return
+    # check if feature_uid is in features_df
+    if feature_uid not in self.features_df["feature_uid"].values:
+        print("Feature id not found in features_df.")
+
+    feature = self.features_df[self.features_df["feature_uid"] == feature_uid]
+    # get top n fragments
+    ms2_specs = feature["ms2_specs"].values[0]
+    if ms2_specs is None:
+        print("No MS2 data found for this feature.")
+        return
+
+    if len(ms2_specs) == 0:
+        print("No MS2 data found for this feature.")
+        return
+    # get the MS2 spectrum
+    # get the mz of the top n fragments
+    ms2_specs_df = ms2_specs[0].pandalize()
+    ms2_specs_df = ms2_specs_df.sort_values(by="inty", ascending=False)
+    ms2_specs_df = ms2_specs_df.head(n)
+    top_mzs = ms2_specs_df["mz"].values.tolist()
+
+    # cycles is the cycle of the feature plus/minus q1_width
+    feature_scan = self.select_closest_scan(feature["rt"].values[0])
+    cycle = feature_scan["cycle"][0]
+    scans = self.scans_df.filter(pl.col("cycle") == cycle)
+    scans = scans.filter(pl.col("ms_level") == 2)
+    # find the scan in cycle whose 'prec_mz' is the closest to the feature['mz']
+    scan_uid = scans[(scans["prec_mz"] - feature["mz"]).abs().arg_sort()[:1]]["scan_uid"][0]
+    # get q1_width scans before and after the scan_uid
+    scans = self.scans_df.filter(pl.col("scan_uid") >= scan_uid - q1_width)
+    scans = scans.filter(pl.col("scan_uid") <= scan_uid + q1_width)
+    scan_uids = scans["scan_uid"].to_list()
+    q1s = scans["prec_mz"].to_list()
+
+    q1_prod = self._spec_to_mat(
+        scan_uids,
+        mz_ref=top_mzs,
+        mz_tol=mz_tol,
+        deisotope=deisotope,
+        centroid=centroid,
+    )
+    q1_df = pd.DataFrame({"q1": q1s})
+
+    frag_names = []
+    for i, mz in enumerate(top_mzs):
+        # add column to q1_df
+        name = f"frag {mz:.3f}"
+        # if q1_ratio exists, add it to the name
+        if "q1_ratio" in ms2_specs_df.columns:
+            q1_ratio = ms2_specs_df["q1_ratio"].values[i]
+            name += f" q1r: {q1_ratio:.2f}"
+        frag_names.append(name)
+        q1_df[name] = q1_prod[i]
+    # add scan_uid to q1_df for the tooltips
+    q1_df["scan_uid"] = scan_uids
+
+    # create a plot for all columns in eic_df
+    eic_plots: list[hv.Curve] = []
+    for name in frag_names:
+        eic = hv.Curve(q1_df, kdims=["q1"], vdims=[name, "scan_uid"]).opts(
+            title=name,
+            xlabel="Q1 (m/z)",
+            ylabel=f"Inty_f{len(eic_plots)}",
+            width=250,
+            height=200,
+            axiswise=True,
+            color="black",
+            tools=[HoverTool(tooltips=[("Q1", "@q1"), ("scan_uid", "@scan_uid")])],
+        )
+        eic_plots.append(eic)
+
+    # add as
+
+    layout = hv.Layout(eic_plots).cols(4)
+    if link_x:
+        layout = layout.opts(shared_axes=True)
+
+    if filename is not None:
+        if filename.endswith(".html"):
+            panel.panel(layout).save(filename, embed=True)  # type: ignore[attr-defined]
+        else:
+            hv.save(layout, filename, fmt="png")
+    else:
+        panel.panel(layout).show()
+
+
+def plot_dda_stats(
+    self,
+    filename=None,
+):
+    """
+    Generates scatter plots for DDA statistics.
+    This method retrieves statistical data using the `get_dda_stats` method, filters relevant
+    columns, and preprocesses the data by replacing any values below 0 with None. It then creates
+    a scatter plot for each metric specified in the `cols_to_plot` list. Each scatter plot uses "cycle"
+    as the x-axis, and the corresponding metric as the y-axis. In addition, common hover tooltips are
+    configured to display auxiliary data including "index", "cycle", "rt", and all other metric values.
+    If the `filename` parameter is provided:
+        - If it ends with ".html", the layout is saved as an interactive HTML file using Panel.
+        - Otherwise, the layout is saved as a PNG image using HoloViews.
+    If no filename is provided, the interactive panel is displayed.
+    Parameters:
+        filename (str, optional): The path and filename where the plot should be saved. If the filename
+            ends with ".html", the plot is saved as an HTML file; otherwise, it is saved as a PNG image.
+            If not provided, the plot is displayed interactively.
+    Notes:
+        - The method requires the holoviews, panel, and bokeh libraries for visualization.
+        - The data is expected to include the columns 'index', 'cycle', 'rt', and the metrics listed in
+            `cols_to_plot`.
+    """
+    stats = self.get_dda_stats()
+    cols_to_plot = [
+        "inty_tot",
+        "bl",
+        "ms2_n",
+        "time_cycle",
+        "time_ms1_to_ms1",
+        "time_ms1_to_ms2",
+        "time_ms2_to_ms2",
+        "time_ms2_to_ms1",
+    ]
+    # Ensure that 'index' and 'rt' are kept for hover along with the columns to plot
+    stats = stats[["scan_uid", "cycle", "rt", *cols_to_plot]]
+    # set any value < 0 to None
+    stats[stats < 0] = None
+
+    # Create a Scatter for each column in cols_to_plot stacked vertically, with hover enabled
+    scatter_plots = []
+    # Define common hover tooltips for all plots including all cols_to_plot
+    common_tooltips = [
+        ("scan_uid", "@scan_uid"),
+        ("cycle", "@cycle"),
+        ("rt", "@rt"),
+    ] + [(c, f"@{c}") for c in cols_to_plot]
+    for col in cols_to_plot:
+        hover = HoverTool(tooltips=common_tooltips)
+        scatter = hv.Scatter(
+            stats,
+            kdims="cycle",
+            vdims=[col, "scan_uid", "rt"] + [c for c in cols_to_plot if c != col],
+        ).opts(
+            title=col,
+            xlabel="Cycle",
+            ylabel=col,
+            height=250,
+            width=800,
+            tools=[hover],
+            size=3,
+        )
+        scatter_plots.append(scatter)
+
+    layout = hv.Layout(scatter_plots).cols(1)
+    if filename is not None:
+        if filename.endswith(".html"):
+            panel.panel(layout).save(filename, embed=True)  # type: ignore[attr-defined]
+        else:
+            hv.save(layout, filename, fmt="png")
+    else:
+        panel.panel(layout).show()
+
+
+def plot_feature_stats(
+    self,
+    filename=None,
+):
+    """
+    Generates overlaid distribution plots for selected feature metrics.
+    The distributions are created separately for features with and without MS2 data.
+    Metrics include intensity, quality, retention time, m/z (and m/z delta), number of MS2 peaks,
+    summed MS2 intensities, and the MS2-to-MS1 ratio. The plots help to visualize the distribution
+    differences between features that are linked to MS2 spectra and those that are not.
+
+    Parameters:
+        filename (str, optional): The output filename. If the filename ends with ".html",
+                                    the plot is saved as an interactive HTML file; otherwise,
+                                    if provided, the plot is saved as a PNG image. If not provided,
+                                    the interactive plot is displayed.
+
+    Returns:
+        None
+    """
+    # Work on a copy of features_df
+    feats = self.features_df.clone()
+    # Convert to pandas for operations that require pandas functionality
+    if hasattr(feats, "to_pandas"):
+        feats = feats.to_pandas()
+    # Compute m/z delta for each feature
+    feats["mz_delta"] = feats["mz_end"] - feats["mz_start"]
+    # Add a column with the number of peaks in the MS2 spectrum
+    feats["MS2peaks"] = feats["ms2_specs"].apply(
+        lambda x: len(x[0]) if x is not None else 0,
+    )
+    # Add a column with the sum of intensities in the MS2 spectrum
+    feats["MS2int"] = feats["ms2_specs"].apply(
+        lambda x: sum(x[0].inty) if x is not None else 0,
+    )
+
+    # Calculate the ratio of MS2 to MS1 intensities
+    feats["MS2toMS1"] = feats["MS2int"] / feats["inty"]
+    # Apply log10 transformation to intensity, quality, and MS2int columns (handling non-positive values)
+    feats["inty"] = np.where(feats["inty"] <= 0, np.nan, np.log10(feats["inty"]))
+    # COMMENT: AR was bugging
+    # feats["chrom_heights"] = np.where(
+    #     feats["chrom_heights"] <= 0, np.nan, np.log10(feats["chrom_heights"])
+    # )
+
+    feats["quality"] = np.where(
+        feats["quality"] <= 0,
+        np.nan,
+        np.log10(feats["quality"]),
+    )
+    feats["MS2int"] = np.where(feats["MS2int"] <= 0, np.nan, np.log10(feats["MS2int"]))
+
+    # Separate features based on presence of MS2 data
+    feats_with_MS2 = feats[feats["ms2_scans"].notnull()]
+    feats_without_MS2 = feats[feats["ms2_scans"].isnull()]
+
+    # Define the metrics to plot
+    cols_to_plot = [
+        "mz",
+        "mz_delta",
+        "inty",
+        "quality",
+        "rt",
+        "rt_delta",
+        "chrom_coherence",
+        "chrom_prominence",
+        "chrom_prominence_scaled",
+        # COMMENT: AR was bugging
+        # "chrom_heights",
+        # "chrom_heights_scaled",
+        "MS2peaks",
+        "MS2int",
+        "MS2toMS1",
+    ]
+
+    # Ensure an index column is available for plotting
+    feats["index"] = feats.index
+
+    density_plots = []
+    # Create overlaid distribution plots for each metric
+    for col in cols_to_plot:
+        # Extract non-null values from both groups
+        data_with = feats_with_MS2[col].dropna().values
+        data_without = feats_without_MS2[col].dropna().values
+
+        # Create distribution elements for features with and without MS2
+        dist_with = hv.Distribution(data_with, label="With MS2").opts(
+            color="red",
+            alpha=0.6,
+        )
+        dist_without = hv.Distribution(data_without, label="Without MS2").opts(
+            color="blue",
+            alpha=0.6,
+        )
+
+        # Overlay the distributions with a legend and hover tool enabled
+        overlay = (dist_with * dist_without).opts(
+            title=col,
+            show_legend=True,
+            tools=["hover"],
+        )
+        density_plots.append(overlay)
+
+    # Arrange the plots in a layout with three columns
+    layout = hv.Layout(density_plots).cols(3).opts(shared_axes=False)
+
+    # Save or display the layout based on the filename parameter
+    if filename is not None:
+        if filename.endswith(".html"):
+            panel.panel(layout).save(filename, embed=True)  # type: ignore[attr-defined]
+        else:
+            hv.save(layout, filename, fmt="png")
+    else:
+        panel.panel(layout).show()
+
+
+def plot_tic(
+    self,
+    title=None,
+    filename=None,
+):
+    # get all ms_level ==1 scans from sefl.scans_df
+    scans = self.scans_df.filter(pl.col("ms_level") == 1)
+    # select rt, scan_uid and inty_tot, convert to pandas
+    data = scans[["rt", "scan_uid", "inty_tot"]].to_pandas()
+    # sort by rt
+    data = data.sort_values("rt")
+
+    # plot using hv.Curve
+    tic = hv.Curve(data, kdims=["rt"], vdims=["inty_tot"])
+    tic.opts(
+        title=title,
+        xlabel="Retention Time (min)",
+        ylabel="TIC",
+        height=250,
+        width=100,
+    )