masster 0.2.5__py3-none-any.whl → 0.3.1__py3-none-any.whl

masster/study/study.py

@@ -1,522 +1,612 @@
-"""
-study.py
-
-This module provides tools for multi-sample mass spectrometry data analysis and cross-sample feature alignment.
-It defines the `study` class, which manages collections of DDA files, performs feature alignment across samples,
-generates consensus features, and provides study-level visualization and reporting capabilities.
-
-Key Features:
-- **Multi-Sample Management**: Handle collections of mass spectrometry files with metadata.
-- **Feature Alignment**: Align features across multiple samples using retention time and m/z tolerances.
-- **Consensus Features**: Generate consensus feature tables from aligned data.
-- **Batch Processing**: Automated processing of entire studies with configurable parameters.
-- **Study Visualization**: Generate comparative plots and alignment visualizations.
-- **Export Capabilities**: Export study results in various formats for downstream analysis.
-
-Dependencies:
-- `pyopenms`: For mass spectrometry data handling and algorithms.
-- `polars` and `pandas`: For efficient data manipulation and analysis.
-- `bokeh`, `holoviews`, `panel`: For interactive visualizations and dashboards.
-- `numpy`: For numerical computations and array operations.
-
-Classes:
-- `study`: Main class for multi-sample study management, providing methods for file loading,
-  feature alignment, consensus generation, and study-level analysis.
-
-Example Usage:
-```python
-from study import study
-
-# Create study from multiple files
-study_obj = study()
-study_obj.load_files(["sample1.mzML", "sample2.mzML", "sample3.mzML"])
-study_obj.process_all()
-study_obj.align()
-study_obj.plot_alignment_bokeh()
-study_obj.export_consensus()
-```
-
-See Also:
-- `single.py`: For individual file processing before study-level analysis.
-- `parameters.study_parameters`: For study-specific parameter configuration.
-
-
-"""
-
-from __future__ import annotations
-
-import importlib
-import os
-import sys
-
-import polars as pl
-
-# Study-specific imports
-from masster.study.h5 import _load_study5
-from masster.study.h5 import _save_study5
-from masster.study.helpers import _get_consensus_uids
-from masster.study.helpers import _get_feature_uids
-from masster.study.helpers import _get_sample_uids
-from masster.study.helpers import compress
-from masster.study.helpers import fill_reset
-from masster.study.helpers import get_chrom
-from masster.study.helpers import get_consensus
-from masster.study.helpers import get_consensus_matches
-from masster.study.helpers import get_consensus_matrix
-from masster.study.helpers import get_orphans
-from masster.study.helpers import get_gaps_matrix
-from masster.study.helpers import get_gaps_stats
-from masster.study.helpers import align_reset
-from masster.study.helpers import set_default_folder
-from masster.study.load import add_folder
-from masster.study.load import add_sample
-from masster.study.load import (
-    fill_chrom_single,
-    fill_chrom,
-    _process_sample_for_parallel_fill,
-)
-from masster.study.load import _get_missing_consensus_sample_combinations
-from masster.study.load import load
-from masster.study.load import _load_consensusXML
-from masster.study.load import load_features
-from masster.study.load import sanitize
-
-from masster.study.plot import plot_alignment
-from masster.study.plot import plot_alignment_bokeh
-from masster.study.plot import plot_chrom
-from masster.study.plot import plot_consensus_2d
-from masster.study.plot import plot_samples_2d
-from masster.study.processing import align
-from masster.study.processing import filter_consensus
-from masster.study.processing import filter_features
-from masster.study.processing import find_consensus
-from masster.study.processing import integrate_chrom
-from masster.study.processing import find_ms2
-from masster.study.parameters import store_history
-from masster.study.parameters import get_parameters
-from masster.study.parameters import update_parameters
-from masster.study.parameters import get_parameters_property
-from masster.study.parameters import set_parameters_property
-from masster.study.save import save
-from masster.study.save import save_consensus
-from masster.study.save import _save_consensusXML
-from masster.study.save import save_samples
-from masster.study.export import export_mgf
-
-from masster.logger import MassterLogger
-from masster.study.defaults.study_def import study_defaults
-
-
-class Study:
-    """
-    A class for managing and analyzing multi-sample mass spectrometry studies.
-
-    The `study` class provides comprehensive tools for handling collections of DDA
-    (Data-Dependent Acquisition) mass spectrometry files, performing cross-sample
-    feature alignment, generating consensus features, and conducting study-level
-    analysis and visualization.
-
-    Attributes:
-        default_folder (str): Default directory for study files and outputs.
-        ddafiles (dict): Dictionary containing loaded ddafile objects keyed by sample names.
-        features_df (pl.DataFrame): Combined features from all samples in the study.
-        consensus_df (pl.DataFrame): Consensus features generated from alignment.
-        metadata_df (pl.DataFrame): Sample metadata and experimental information.
-
-    Key Methods:
-        - `add_folder()`: Load all files from a directory into the study.
-        - `add_sample()`: Add individual sample files to the study.
-        - `process_all()`: Batch process all samples with feature detection.
-        - `align()`: Perform cross-sample feature alignment.
-        - `plot_alignment_bokeh()`: Visualize alignment results.
-        - `export_consensus()`: Export consensus features for downstream analysis.
-
-    Example Usage:
-        >>> from masster import study
-        >>> study_obj = study(default_folder="./data")
-        >>> study_obj.load_folder("./mzml_files")
-        >>> study_obj.process_all()
-        >>> study_obj.align()
-        >>> study_obj.plot_alignment_bokeh()
-        >>> study_obj.export_consensus("consensus_features.csv")
-
-    See Also:
-        - `ddafile`: For individual sample processing before study-level analysis.
-        - `StudyParameters`: For configuring study-specific parameters.
-    """
-
-    def __init__(
-        self,
-        filename=None,
-        **kwargs,
-    ):
-        """
-        Initialize a Study instance for multi-sample mass spectrometry analysis.
-
-        This constructor initializes various attributes related to file handling,
-        data storage, and processing parameters used for study-level analysis.
-
-        Parameters:
-            filename (str, optional): Path to a .study5 file to load automatically.
-                                    If provided, the default_folder will be set to the
-                                    directory containing this file, and the study will
-                                    be loaded automatically.
-            **kwargs: Keyword arguments for setting study parameters. Can include:
-                     - A study_defaults instance to set all parameters at once (pass as params=study_defaults(...))
-                     - Individual parameter names and values (see study_defaults for available parameters)
-
-                     Core initialization parameters:
-                     - default_folder (str, optional): Default directory for study files and outputs
-                     - label (str, optional): An optional label to identify the study
-                     - log_level (str): The logging level to be set for the logger. Defaults to 'INFO'
-                     - log_label (str, optional): Optional label for the logger
-                     - log_sink (str): Output sink for logging. Default is "sys.stdout"
-
-                     For backward compatibility, original signature is supported:
-                     Study(default_folder=..., label=..., log_level=..., log_label=..., log_sink=...)
-        """
-        # Initialize default parameters
-
-        # Handle filename parameter for automatic loading
-        auto_load_filename = None
-        if filename is not None:
-            if not filename.endswith('.study5'):
-                raise ValueError("filename must be a .study5 file")
-            if not os.path.exists(filename):
-                raise FileNotFoundError(f"Study file not found: {filename}")
-            
-            # Set default_folder to the directory containing the file if not already specified
-            if 'default_folder' not in kwargs:
-                kwargs['default_folder'] = os.path.dirname(os.path.abspath(filename))
-            
-            auto_load_filename = filename
-
-        # Check if a study_defaults instance was passed
-        if "params" in kwargs and isinstance(kwargs["params"], study_defaults):
-            params = kwargs.pop("params")
-        else:
-            # Create default parameters and update with provided values
-            params = study_defaults()
-
-            # Update with any provided parameters
-            for key, value in kwargs.items():
-                if hasattr(params, key):
-                    params.set(key, value, validate=True)
-
-        # Store parameter instance for method access
-        self.parameters = params
-        self.history = {}
-        self.store_history(["study"], params.to_dict())
-
-        # Set instance attributes (ensure proper string values for logger)
-        self.default_folder = params.default_folder
-        self.label = params.label
-        self.log_level = params.log_level
-        self.log_label = (params.log_label + " | " if params.log_label else "")
-        self.log_sink = params.log_sink
-
-        if self.default_folder is not None and not os.path.exists(self.default_folder):
-            # create the folder if it does not exist
-            os.makedirs(self.default_folder)
-
-        self.samples_df = pl.DataFrame(
-            {
-                "sample_uid": [],
-                "sample_name": [],
-                "sample_path": [],
-                "sample_type": [],
-                "size": [],
-                "map_id": [],
-            },
-            schema={
-                "sample_uid": pl.Int64,
-                "sample_name": pl.Utf8,
-                "sample_path": pl.Utf8,
-                "sample_type": pl.Utf8,
-                "size": pl.Int64,
-                "map_id": pl.Utf8,
-            },
-        )
-        self.features_maps = []
-        self.features_df = pl.DataFrame()
-        self.consensus_ms2 = pl.DataFrame()
-        self.consensus_df = pl.DataFrame()
-        self.consensus_map = None
-        self.consensus_mapping_df = pl.DataFrame()
-        self.alignment_ref_index = None
-
-        # Initialize independent logger
-        self.logger = MassterLogger(
-            instance_type="study",
-            level=self.log_level,
-            label=self.log_label,
-            sink=self.log_sink
-        )
-
-        # Auto-load study file if filename was provided
-        if auto_load_filename is not None:
-            self.load(filename=auto_load_filename)
-
-    
-
-    # Attach module functions as class methods  
-    load = load
-    save = save 
-    save_consensus = save_consensus 
-    save_samples = save_samples 
-    align = align 
-    fill_chrom_single = fill_chrom_single 
-    find_consensus = find_consensus 
-    find_ms2 = find_ms2 
-    integrate_chrom = integrate_chrom 
-    store_history = store_history 
-    get_parameters = get_parameters 
-    update_parameters = update_parameters 
-    get_parameters_property = get_parameters_property 
-    set_parameters_property = set_parameters_property 
-    plot_alignment = plot_alignment 
-    plot_alignment_bokeh = plot_alignment_bokeh 
-    plot_chrom = plot_chrom 
-    plot_consensus_2d = plot_consensus_2d 
-    plot_samples_2d = plot_samples_2d 
-    get_consensus = get_consensus 
-    get_chrom = get_chrom 
-    get_consensus_matches = get_consensus_matches 
-    compress = compress 
-    fill_reset = fill_reset 
-    align_reset = align_reset 
-
-    # Additional method assignments for all imported functions
-    add_folder = add_folder 
-    add_sample = add_sample 
-    _load_study5 = _load_study5 
-    _save_study5 = _save_study5 
-    _get_consensus_uids = _get_consensus_uids 
-    _get_feature_uids = _get_feature_uids 
-    _get_sample_uids = _get_sample_uids 
-    get_consensus_matrix = get_consensus_matrix 
-    get_gaps_matrix = get_gaps_matrix 
-    get_gaps_stats = get_gaps_stats 
-    get_orphans = get_orphans
-    set_default_folder = set_default_folder 
-    fill_chrom = fill_chrom 
-    _process_sample_for_parallel_fill = _process_sample_for_parallel_fill 
-    _get_missing_consensus_sample_combinations = _get_missing_consensus_sample_combinations 
-    _load_consensusXML = _load_consensusXML 
-    load_features = load_features 
-    sanitize = sanitize 
-    filter_consensus = filter_consensus 
-    filter_features = filter_features 
-    _save_consensusXML = _save_consensusXML 
-    export_mgf = export_mgf 
-
-
-    def reload(self):
-        """
-        Reloads all masster modules to pick up any changes to their source code,
-        and updates the instance's class reference to the newly reloaded class version.
-        This ensures that the instance uses the latest implementation without restarting the interpreter.
-        """
-        # Reset logger configuration flags to allow proper reconfiguration after reload
-        try:
-            import masster.sample.logger as logger_module
-
-            if hasattr(logger_module, "_STUDY_LOGGER_CONFIGURED"):
-                logger_module._STUDY_LOGGER_CONFIGURED = False
-        except Exception:
-            pass
-
-        # Get the base module name (masster)
-        base_modname = self.__class__.__module__.split(".")[0]
-        current_module = self.__class__.__module__
-
-        # Dynamically find all study submodules
-        study_modules = []
-        study_module_prefix = f"{base_modname}.study."
-
-        # Get all currently loaded modules that are part of the study package
-        for module_name in sys.modules:
-            if (
-                module_name.startswith(study_module_prefix)
-                and module_name != current_module
-            ):
-                study_modules.append(module_name)
-
-        # Add core masster modules
-        core_modules = [
-            f"{base_modname}._version",
-            f"{base_modname}.chromatogram",
-            f"{base_modname}.spectrum",
-            f"{base_modname}.parameters",
-        ]
-
-        # Add any parameters submodules that are loaded
-        for module_name in sys.modules:
-            if (
-                module_name.startswith(f"{base_modname}.parameters.")
-                and module_name not in core_modules
-            ):
-                core_modules.append(module_name)
-
-        all_modules_to_reload = core_modules + study_modules
-
-        # Reload all discovered modules
-        for full_module_name in all_modules_to_reload:
-            try:
-                if full_module_name in sys.modules:
-                    mod = sys.modules[full_module_name]
-                    importlib.reload(mod)
-                    self.logger.debug(f"Reloaded module: {full_module_name}")
-            except Exception as e:
-                self.logger.warning(f"Failed to reload module {full_module_name}: {e}")
-
-        # Finally, reload the current module (sample.py)
-        try:
-            mod = __import__(current_module, fromlist=[current_module.split(".")[0]])
-            importlib.reload(mod)
-
-            # Get the updated class reference from the reloaded module
-            new = getattr(mod, self.__class__.__name__)
-            # Update the class reference of the instance
-            self.__class__ = new
-
-            self.logger.debug("Module reload completed")
-        except Exception as e:
-            self.logger.error(f"Failed to reload current module {current_module}: {e}")
-
-    def __str__(self):
-        """
-        Returns a string representation of the study.
-
-        Returns:
-            str: A summary string of the study.
-        """
-        return ""
-
-    def logger_update(self, level: str | None = None, label: str | None = None, sink: str | None = None):
-        """Update the logging configuration for this Study instance.
-        
-        Args:
-            level: New logging level ("DEBUG", "INFO", "WARNING", "ERROR", "CRITICAL")
-            label: New label for log messages
-            sink: New output sink (file path, file object, or "sys.stdout")
-        """
-        if level is not None:
-            self.log_level = level.upper()
-            self.logger.update_level(level)
-        
-        if label is not None:
-            self.log_label = label + " | " if len(label) > 0 else ""
-            self.logger.update_label(self.log_label)
-        
-        if sink is not None:
-            if sink == "sys.stdout":
-                self.log_sink = sys.stdout
-            else:
-                self.log_sink = sink
-            self.logger.update_sink(self.log_sink)
-
-    def info(self):
-        """
-        Display study information with optimized performance.
-
-        Returns a summary string of the study including folder, features count,
-        samples count, and various statistics.
-        """
-        # Cache DataFrame lengths and existence checks
-        consensus_df_len = (
-            len(self.consensus_df) if not self.consensus_df.is_empty() else 0
-        )
-        samples_df_len = len(self.samples_df) if not self.samples_df.is_empty() else 0
-        consensus_ms2_len = len(self.consensus_ms2) if not self.consensus_ms2.is_empty() else 0
-        
-        # Calculate consensus statistics only if consensus_df exists and has data
-        if consensus_df_len > 0:
-            # Execute the aggregation once
-            stats_result = self.consensus_df.select([
-                pl.col("number_samples").min().alias("min_samples"),
-                pl.col("number_samples").mean().alias("mean_samples"),
-                pl.col("number_samples").max().alias("max_samples")
-
-            ]).row(0)
-
-            min_samples = stats_result[0] if stats_result[0] is not None else 0
-            mean_samples = stats_result[1] if stats_result[1] is not None else 0
-            max_samples = stats_result[2] if stats_result[2] is not None else 0
-        else:
-            min_samples = 0
-            mean_samples = 0
-            max_samples = 0
-        
-        # Count only features where 'filled' == False
-        if not self.features_df.is_empty() and 'filled' in self.features_df.columns:
-            unfilled_features_count = self.features_df.filter(~self.features_df['filled']).height
-        else:
-            unfilled_features_count = 0
-
-        # Optimize chrom completeness calculation
-        if consensus_df_len > 0 and samples_df_len > 0 and not self.features_df.is_empty():
-            
-            # Use more efficient counting - count non-null chroms only for features in consensus mapping
-            if not self.consensus_mapping_df.is_empty():
-                non_null_chroms = self.features_df.join(
-                    self.consensus_mapping_df.select("feature_uid"),
-                    on="feature_uid",
-                    how="inner"
-                ).select(
-                    pl.col("chrom").is_not_null().sum().alias("count")
-                ).item()
-            else:
-                non_null_chroms = 0
-            total_possible = samples_df_len * consensus_df_len
-            chrom_completeness = (
-                non_null_chroms / total_possible if total_possible > 0 else 0
-            )
-            not_in_consensus = len(self.features_df.filter(~self.features_df['feature_uid'].is_in(self.consensus_mapping_df['feature_uid'].to_list())))
-            ratio_not_in_consensus_to_total = not_in_consensus / unfilled_features_count if unfilled_features_count > 0 else 0
-            ratio_in_consensus_to_total = (unfilled_features_count- not_in_consensus) / len(self.features_df) if len(self.features_df) > 0 else 0
-
-        else:
-            chrom_completeness = 0
-            not_in_consensus = 0
-            ratio_not_in_consensus_to_total = 0
-            ratio_in_consensus_to_total = 0
-        
-
-        
-        # calculate for how many consensus features there is at least one MS2 spectrum linked
-        consensus_with_ms2 = self.consensus_ms2.select(
-            pl.col("consensus_uid").is_not_null().sum().alias("count")
-        ).item() if not self.consensus_ms2.is_empty() else 0    
-
-        # estimate memory usage
-        memory_usage = (
-            self.samples_df.estimated_size() +
-            self.features_df.estimated_size() +
-            self.consensus_df.estimated_size() +
-            self.consensus_ms2.estimated_size() +
-            self.consensus_mapping_df.estimated_size()
-        )
-
-        summary = (
-            f"Default folder:         {self.default_folder}\n"
-            f"Samples:                {samples_df_len}\n"
-            f"Features:               {unfilled_features_count}\n"
-            f"- in consensus:         {ratio_in_consensus_to_total*100:.0f}%\n"
-            f"- non in consensus:     {ratio_not_in_consensus_to_total*100:.0f}%\n"
-            f"Consensus:              {consensus_df_len}\n"
-            f"- Min samples count:    {min_samples:.0f}\n"
-            f"- Mean samples count:   {mean_samples:.0f}\n"
-            f"- Max samples count:    {max_samples:.0f}\n"            
-            f"- with MS2:             {consensus_with_ms2}\n"
-            f"Chrom completeness:     {chrom_completeness*100:.0f}%\n"
-            f"Memory usage:           {memory_usage / (1024 ** 2):.2f} MB\n"
-        )
-
-        print(summary)
-
-
-
-if __name__ == "__main__":
-    # This block is executed when the script is run directly
-    pass
+"""
+study.py
+
+This module provides tools for multi-sample mass spectrometry data analysis and cross-sample feature alignment.
+It defines the `study` class, which manages collections of DDA files, performs feature alignment across samples,
+generates consensus features, and provides study-level visualization and reporting capabilities.
+
+Key Features:
+- **Multi-Sample Management**: Handle collections of mass spectrometry files with metadata.
+- **Feature Alignment**: Align features across multiple samples using retention time and m/z tolerances.
+- **Consensus Features**: Generate consensus feature tables from aligned data.
+- **Batch Processing**: Automated processing of entire studies with configurable parameters.
+- **Study Visualization**: Generate comparative plots and alignment visualizations.
+- **Export Capabilities**: Export study results in various formats for downstream analysis.
+
+Dependencies:
+- `pyopenms`: For mass spectrometry data handling and algorithms.
+- `polars` and `pandas`: For efficient data manipulation and analysis.
+- `bokeh`, `holoviews`, `panel`: For interactive visualizations and dashboards.
+- `numpy`: For numerical computations and array operations.
+
+Classes:
+- `study`: Main class for multi-sample study management, providing methods for file loading,
+  feature alignment, consensus generation, and study-level analysis.
+
+Example Usage:
+```python
+from study import study
+
+# Create study from multiple files
+study_obj = study()
+study_obj.load_files(["sample1.mzML", "sample2.mzML", "sample3.mzML"])
+study_obj.process_all()
+study_obj.align()
+study_obj.plot_alignment_bokeh()
+study_obj.export_consensus()
+```
+
+See Also:
+- `single.py`: For individual file processing before study-level analysis.
+- `parameters.study_parameters`: For study-specific parameter configuration.
+
+
+"""
+
+from __future__ import annotations
+
+import importlib
+import os
+import sys
+
+import polars as pl
+
+# Study-specific imports
+from masster.study.h5 import _load_study5
+from masster.study.h5 import _save_study5
+from masster.study.h5 import _save_study5_compressed
+from masster.study.helpers import _get_consensus_uids
+from masster.study.helpers import _get_feature_uids
+from masster.study.helpers import _get_sample_uids
+from masster.study.helpers import compress
+from masster.study.helpers import compress_features
+from masster.study.helpers import compress_ms2
+from masster.study.helpers import compress_chrom
+from masster.study.helpers import restore_features
+from masster.study.helpers import restore_chrom
+from masster.study.helpers import fill_reset
+from masster.study.helpers import get_chrom
+from masster.study.helpers import get_consensus
+from masster.study.helpers import get_consensus_matches
+from masster.study.helpers import get_consensus_matrix
+from masster.study.helpers import get_orphans
+from masster.study.helpers import get_gaps_matrix
+from masster.study.helpers import get_gaps_stats
+from masster.study.helpers import align_reset
+from masster.study.helpers import set_folder
+from masster.study.helpers import set_source
+from masster.study.helpers import features_select
+from masster.study.helpers import features_filter
+from masster.study.helpers import features_delete
+from masster.study.helpers import consensus_select
+from masster.study.helpers import consensus_filter
+from masster.study.helpers import consensus_delete
+from masster.study.load import add
+from masster.study.load import add_sample
+from masster.study.load import fill_single
+from masster.study.load import fill
+from masster.study.load import _process_sample_for_parallel_fill
+from masster.study.load import _get_missing_consensus_sample_combinations
+from masster.study.load import load
+from masster.study.load import _load_consensusXML
+from masster.study.load import load_features
+from masster.study.load import sanitize
+from masster.study.plot import plot_alignment
+from masster.study.plot import plot_alignment_bokeh
+from masster.study.plot import plot_chrom
+from masster.study.plot import plot_consensus_2d
+from masster.study.plot import plot_samples_2d
+from masster.study.processing import align
+from masster.study.processing import filter_consensus
+from masster.study.processing import merge
+from masster.study.processing import integrate
+from masster.study.processing import find_ms2
+from masster.study.parameters import store_history
+from masster.study.parameters import get_parameters
+from masster.study.parameters import update_parameters
+from masster.study.parameters import get_parameters_property
+from masster.study.parameters import set_parameters_property
+from masster.study.save import save
+from masster.study.save import save_consensus
+from masster.study.save import _save_consensusXML
+from masster.study.save import save_samples
+from masster.study.export import export_mgf
+from masster.study.export import export_mztab
+from masster.study.export import _get_mgf_df
+
+from masster.logger import MassterLogger
+from masster.study.defaults.study_def import study_defaults
+
+
+class Study:
+    """
+    A class for managing and analyzing multi-sample mass spectrometry studies.
+
+    The `study` class provides comprehensive tools for handling collections of DDA
+    (Data-Dependent Acquisition) mass spectrometry files, performing cross-sample
+    feature alignment, generating consensus features, and conducting study-level
+    analysis and visualization.
+
+    Attributes:
+        folder (str): Default directory for study files and outputs.
+        ddafiles (dict): Dictionary containing loaded ddafile objects keyed by sample names.
+        features_df (pl.DataFrame): Combined features from all samples in the study.
+        consensus_df (pl.DataFrame): Consensus features generated from alignment.
+        metadata_df (pl.DataFrame): Sample metadata and experimental information.
+
+    Key Methods:
+        - `add_folder()`: Load all files from a directory into the study.
+        - `add_sample()`: Add individual sample files to the study.
+        - `process_all()`: Batch process all samples with feature detection.
+        - `align()`: Perform cross-sample feature alignment.
+        - `plot_alignment_bokeh()`: Visualize alignment results.
+        - `export_consensus()`: Export consensus features for downstream analysis.
+
+    Example Usage:
+        >>> from masster import study
+        >>> study_obj = study(folder="./data")
+        >>> study_obj.load_folder("./mzml_files")
+        >>> study_obj.process_all()
+        >>> study_obj.align()
+        >>> study_obj.plot_alignment_bokeh()
+        >>> study_obj.export_consensus("consensus_features.csv")
+
+    See Also:
+        - `ddafile`: For individual sample processing before study-level analysis.
+        - `StudyParameters`: For configuring study-specific parameters.
+    """
+
+    def __init__(
+        self,
+        filename=None,
+        **kwargs,
+    ):
+        """
+        Initialize a Study instance for multi-sample mass spectrometry analysis.
+
+        This constructor initializes various attributes related to file handling,
+        data storage, and processing parameters used for study-level analysis.
+
+        Parameters:
+            filename (str, optional): Path to a .study5 file to load automatically.
+                                    If provided, the folder will be set to the
+                                    directory containing this file, and the study will
+                                    be loaded automatically.
+            **kwargs: Keyword arguments for setting study parameters. Can include:
+                     - A study_defaults instance to set all parameters at once (pass as params=study_defaults(...))
+                     - Individual parameter names and values (see study_defaults for available parameters)
+
+                     Core initialization parameters:
+                     - folder (str, optional): Default directory for study files and outputs
+                     - label (str, optional): An optional label to identify the study
+                     - log_level (str): The logging level to be set for the logger. Defaults to 'INFO'
+                     - log_label (str, optional): Optional label for the logger
+                     - log_sink (str): Output sink for logging. Default is "sys.stdout"
+
+                     For backward compatibility, original signature is supported:
+                     Study(folder=..., label=..., log_level=..., log_label=..., log_sink=...)
+        """
+        # Initialize default parameters
+
+        # Handle filename parameter for automatic loading
+        auto_load_filename = None
+        if filename is not None:
+            if not filename.endswith('.study5'):
+                raise ValueError("filename must be a .study5 file")
+            if not os.path.exists(filename):
+                raise FileNotFoundError(f"Study file not found: {filename}")
+            
+            # Set folder to the directory containing the file if not already specified
+            if 'folder' not in kwargs:
+                kwargs['folder'] = os.path.dirname(os.path.abspath(filename))
+            
+            auto_load_filename = filename
+
+        # Check if a study_defaults instance was passed
+        if "params" in kwargs and isinstance(kwargs["params"], study_defaults):
+            params = kwargs.pop("params")
+        else:
+            # Create default parameters and update with provided values
+            params = study_defaults()
+
+            # Update with any provided parameters
+            for key, value in kwargs.items():
+                if hasattr(params, key):
+                    params.set(key, value, validate=True)
+
+        # Keeps a pointer to study5 whenever it's saved or loaded
+        self.filename = None
+
+        # Store parameter instance for method access
+        self.parameters = params
+        self.history = {}
+        self.store_history(["study"], params.to_dict())
+
+        # Set instance attributes (ensure proper string values for logger)
+        self.folder = params.folder
+        self.label = params.label
+        self.polarity = params.polarity if params.polarity in ["positive", "negative", "pos", "neg"] else "positive"
+        self.log_level = params.log_level.upper() if params.log_level else "INFO"
+        self.log_label = params.log_label + " | " if params.log_label else ""
+        self.log_sink = params.log_sink
+        
+        if self.folder is not None and not os.path.exists(self.folder):
+            # create the folder if it does not exist
+            os.makedirs(self.folder)
+
+        self.samples_df = pl.DataFrame(
+            {
+                "sample_uid": [],
+                "sample_name": [],
+                "sample_path": [],
+                "sample_type": [],
+                "size": [],
+                "map_id": [],
+                "file_source": [],
+                "ms1": [],
+                "ms2": [],
+            },
+            schema={
+                "sample_uid": pl.Int64,
+                "sample_name": pl.Utf8,
+                "sample_path": pl.Utf8,
+                "sample_type": pl.Utf8,
+                "size": pl.Int64,
+                "map_id": pl.Utf8,
+                "file_source": pl.Utf8,
+                "ms1": pl.Int64,
+                "ms2": pl.Int64,
+            },
+        )
+        self.features_maps = []
+        self.features_df = pl.DataFrame()
+        self.consensus_ms2 = pl.DataFrame()
+        self.consensus_df = pl.DataFrame()
+        self.consensus_map = None
+        self.consensus_mapping_df = pl.DataFrame()
+        self.alignment_ref_index = None
+
+        # Initialize independent logger
+        self.logger = MassterLogger(
+            instance_type="study",
+            level=self.log_level.upper(),
+            label=self.log_label,
+            sink=self.log_sink,
+        )
+        self.logger.debug(f"Study folder: {self.folder}")
+        self.logger.debug(f"Polarity: {self.polarity}")
+
+        # Auto-load study file if filename was provided
+        if auto_load_filename is not None:
+            self.load(filename=auto_load_filename)
+
+    
+
+    # Attach module functions as class methods  
+    load = load
+    save = save 
+    save_consensus = save_consensus 
+    save_samples = save_samples 
+    align = align 
+    fill_single = fill_single 
+    fill_chrom_single = fill_single  # Backward compatibility alias
+    merge = merge 
+    find_consensus = merge  # Backward compatibility alias
+    find_ms2 = find_ms2 
+    integrate = integrate
+    integrate_chrom = integrate  # Backward compatibility alias
+    store_history = store_history 
+    get_parameters = get_parameters 
+    update_parameters = update_parameters 
+    get_parameters_property = get_parameters_property 
+    set_parameters_property = set_parameters_property 
+    plot_alignment = plot_alignment 
+    plot_alignment_bokeh = plot_alignment_bokeh 
+    plot_chrom = plot_chrom 
+    plot_consensus_2d = plot_consensus_2d 
+    plot_samples_2d = plot_samples_2d 
+    get_consensus = get_consensus 
+    get_chrom = get_chrom 
+    get_consensus_matches = get_consensus_matches 
+    compress = compress 
+    compress_features = compress_features
+    compress_ms2 = compress_ms2
+    compress_chrom = compress_chrom
+    restore_features = restore_features 
+    restore_chrom = restore_chrom
+    fill_reset = fill_reset 
+    align_reset = align_reset 
+    set_source = set_source
+    features_select = features_select
+    features_filter = features_filter
+    features_delete = features_delete
+    consensus_select = consensus_select
+    consensus_filter = consensus_filter
+    consensus_delete = consensus_delete
+    filter_consensus = consensus_filter 
+    select_consensus = consensus_select
+    filter_features = features_filter
+    select_features = features_select
+    consensus_find = merge
+    filter_features = features_filter    
+
+    # Additional method assignments for all imported functions
+    add_folder = add # backward compatibility alias
+    add = add 
+    add_sample = add_sample
+    _load_study5 = _load_study5 
+    _save_study5 = _save_study5 
+    _save_study5_compressed = _save_study5_compressed 
+    _get_consensus_uids = _get_consensus_uids 
+    _get_feature_uids = _get_feature_uids 
+    _get_sample_uids = _get_sample_uids 
+    get_consensus_matrix = get_consensus_matrix 
+    get_gaps_matrix = get_gaps_matrix 
+    get_gaps_stats = get_gaps_stats 
+    get_orphans = get_orphans
+    set_folder = set_folder 
+    fill = fill 
+    fill_chrom = fill  # Backward compatibility alias
+    _process_sample_for_parallel_fill = _process_sample_for_parallel_fill 
+    _get_missing_consensus_sample_combinations = _get_missing_consensus_sample_combinations 
+    _load_consensusXML = _load_consensusXML 
+    load_features = load_features 
+    sanitize = sanitize 
+    _save_consensusXML = _save_consensusXML 
+    export_mgf = export_mgf 
+    export_mztab = export_mztab
+    _get_mgf_df = _get_mgf_df  # New function for MGF data extraction
+
+
+    def _reload(self):
+        """
+        Reloads all masster modules to pick up any changes to their source code,
+        and updates the instance's class reference to the newly reloaded class version.
+        This ensures that the instance uses the latest implementation without restarting the interpreter.
+        """
+        # Reset logger configuration flags to allow proper reconfiguration after reload
+        '''        try:
+            import masster.sample.logger as logger_module
+
+            if hasattr(logger_module, "_STUDY_LOGGER_CONFIGURED"):
+                logger_module._STUDY_LOGGER_CONFIGURED = False
+        except Exception:
+            pass'''
+
+        # Get the base module name (masster)
+        base_modname = self.__class__.__module__.split(".")[0]
+        current_module = self.__class__.__module__
+
+        # Dynamically find all study submodules
+        study_modules = []
+        study_module_prefix = f"{base_modname}.study."
+
+        # Get all currently loaded modules that are part of the study package
+        for module_name in sys.modules:
+            if module_name.startswith(study_module_prefix) and module_name != current_module:
+                study_modules.append(module_name)
+
+        # Add core masster modules
+        core_modules = [
+            f"{base_modname}._version",
+            f"{base_modname}.chromatogram",
+            f"{base_modname}.spectrum",
+            f"{base_modname}.logger",
+        ]
+
+        # Add sample submodules
+        sample_modules = []
+        sample_module_prefix = f"{base_modname}.sample."
+        for module_name in sys.modules:
+            if module_name.startswith(sample_module_prefix) and module_name != current_module:
+                sample_modules.append(module_name)
+
+        all_modules_to_reload = core_modules + sample_modules + study_modules
+
+        # Reload all discovered modules
+        for full_module_name in all_modules_to_reload:
+            try:
+                if full_module_name in sys.modules:
+                    mod = sys.modules[full_module_name]
+                    importlib.reload(mod)
+                    self.logger.debug(f"Reloaded module: {full_module_name}")
+            except Exception as e:
+                self.logger.warning(f"Failed to reload module {full_module_name}: {e}")
+
+        # Finally, reload the current module (sample.py)
+        try:
+            mod = __import__(current_module, fromlist=[current_module.split(".")[0]])
+            importlib.reload(mod)
+
+            # Get the updated class reference from the reloaded module
+            new = getattr(mod, self.__class__.__name__)
+            # Update the class reference of the instance
+            self.__class__ = new
+
+            self.logger.debug("Module reload completed")
+        except Exception as e:
+            self.logger.error(f"Failed to reload current module {current_module}: {e}")
+
+    def __str__(self):
+        """
+        Returns a string representation of the study.
+
+        Returns:
+            str: A summary string of the study.
+        """
+        return ""
+
+    def logger_update(self, level: str | None = None, label: str | None = None, sink: str | None = None):
+        """Update the logging configuration for this Study instance.
+
+        Args:
+            level: New logging level ("DEBUG", "INFO", "WARNING", "ERROR", "CRITICAL")
+            label: New label for log messages
+            sink: New output sink (file path, file object, or "sys.stdout")
+        """
+        if level is not None:
+            self.log_level = level.upper()
+            self.logger.update_level(level)
+
+        if label is not None:
+            self.log_label = label + " | " if len(label) > 0 else ""
+            self.logger.update_label(self.log_label)
+
+        if sink is not None:
+            if sink == "sys.stdout":
+                self.log_sink = sys.stdout
+            else:
+                self.log_sink = sink
+            self.logger.update_sink(self.log_sink)
+
+    def info(self):
+        """
+        Display study information with optimized performance.
+
+        Returns a summary string of the study including folder, features count,
+        samples count, and various statistics.
+        """
+        # Cache DataFrame lengths and existence checks
+        consensus_df_len = len(self.consensus_df) if not self.consensus_df.is_empty() else 0
+        samples_df_len = len(self.samples_df) if not self.samples_df.is_empty() else 0
+        
+        # Calculate consensus statistics only if consensus_df exists and has data
+        if consensus_df_len > 0:
+            # Execute the aggregation once
+            stats_result = self.consensus_df.select([
+                pl.col("number_samples").min().alias("min_samples"),
+                pl.col("number_samples").mean().alias("mean_samples"),
+                pl.col("number_samples").max().alias("max_samples"),
+            ]).row(0)
+
+            min_samples = stats_result[0] if stats_result[0] is not None else 0
+            mean_samples = stats_result[1] if stats_result[1] is not None else 0
+            max_samples = stats_result[2] if stats_result[2] is not None else 0
+        else:
+            min_samples = 0
+            mean_samples = 0
+            max_samples = 0
+        
+        # Count only features where 'filled' == False
+        if not self.features_df.is_empty() and 'filled' in self.features_df.columns:
+            unfilled_features_count = self.features_df.filter(~self.features_df['filled']).height
+        else:
+            unfilled_features_count = 0
+
+        # Calculate features in consensus vs not in consensus (only for unfilled features)
+        if not self.features_df.is_empty() and not self.consensus_mapping_df.is_empty():
+            # Get unfilled features only
+            unfilled_features = self.features_df.filter(~self.features_df['filled']) if 'filled' in self.features_df.columns else self.features_df
+            
+            # Ensure the column and list have matching data types
+            consensus_feature_uids = self.consensus_mapping_df['feature_uid'].to_list()
+            
+            # Check if we need to cast either side to match types
+            unfilled_dtype = unfilled_features['feature_uid'].dtype
+            consensus_dtype = self.consensus_mapping_df['feature_uid'].dtype
+            
+            if unfilled_dtype != consensus_dtype:
+                # Cast both to Int64 if possible, otherwise keep as string
+                try:
+                    unfilled_features = unfilled_features.with_columns(pl.col('feature_uid').cast(pl.Int64))
+                    consensus_feature_uids = [int(uid) for uid in consensus_feature_uids]
+                except Exception:
+                    # If casting fails, ensure both are strings
+                    unfilled_features = unfilled_features.with_columns(pl.col('feature_uid').cast(pl.Utf8))
+                    consensus_feature_uids = [str(uid) for uid in consensus_feature_uids]
+
+            # Count unfilled features that are in consensus
+            in_consensus_count = unfilled_features.filter(
+                pl.col('feature_uid').is_in(consensus_feature_uids)
+            ).height
+            
+            # Calculate ratios that sum to 100%
+            total_unfilled = unfilled_features.height
+            ratio_in_consensus_to_total = (in_consensus_count / total_unfilled * 100) if total_unfilled > 0 else 0
+            ratio_not_in_consensus_to_total = 100 - ratio_in_consensus_to_total if total_unfilled > 0 else 0
+        else:
+            ratio_in_consensus_to_total = 0
+            ratio_not_in_consensus_to_total = 0
+
+        # Optimize chrom completeness calculation
+        if consensus_df_len > 0 and samples_df_len > 0 and not self.features_df.is_empty():
+            # Ensure matching data types for join keys
+            features_dtype = self.features_df["feature_uid"].dtype
+            consensus_dtype = self.consensus_mapping_df["feature_uid"].dtype
+            
+            if features_dtype != consensus_dtype:
+                # Try to cast both to Int64, fallback to string if needed
+                try:
+                    self.features_df = self.features_df.with_columns(pl.col("feature_uid").cast(pl.Int64))
+                    self.consensus_mapping_df = self.consensus_mapping_df.with_columns(pl.col("feature_uid").cast(pl.Int64))
+                except Exception:
+                    # If casting to Int64 fails, cast both to string
+                    self.features_df = self.features_df.with_columns(pl.col("feature_uid").cast(pl.Utf8))
+                    self.consensus_mapping_df = self.consensus_mapping_df.with_columns(pl.col("feature_uid").cast(pl.Utf8))
+
+            # Use more efficient counting - count non-null chroms only for features in consensus mapping
+            if not self.consensus_mapping_df.is_empty():
+                non_null_chroms = (
+                    self.features_df.join(
+                        self.consensus_mapping_df.select("feature_uid"),
+                        on="feature_uid",
+                        how="inner",
+                    )
+                    .select(
+                        pl.col("chrom").is_not_null().sum().alias("count"),
+                    )
+                    .item()
+                )
+            else:
+                non_null_chroms = 0
+            total_possible = samples_df_len * consensus_df_len
+            chrom_completeness = (
+                non_null_chroms / total_possible if total_possible > 0 else 0
+            )
+        else:
+            chrom_completeness = 0
+        
+        # Calculate consensus features with MS2 (count unique consensus_uids with MS2)
+        if not self.consensus_ms2.is_empty():
+            consensus_with_ms2_count = self.consensus_ms2["consensus_uid"].n_unique()
+        else:
+            consensus_with_ms2_count = 0
+        
+        # Calculate percentage of consensus features with MS2
+        consensus_with_ms2_percentage = (consensus_with_ms2_count / consensus_df_len * 100) if consensus_df_len > 0 else 0
+        
+        # Total MS2 spectra count
+        total_ms2_count = len(self.consensus_ms2) if not self.consensus_ms2.is_empty() else 0
+
+        # estimate memory usage
+        memory_usage = (
+            self.samples_df.estimated_size()
+            + self.features_df.estimated_size()
+            + self.consensus_df.estimated_size()
+            + self.consensus_ms2.estimated_size()
+            + self.consensus_mapping_df.estimated_size()
+        )
+
+        summary = (
+            f"Study folder:           {self.folder}\n"
+            f"Last save:              {self.filename}\n"
+            f"Samples:                {samples_df_len}\n"
+            f"Features:               {unfilled_features_count}\n"
+            f"- in consensus:         {ratio_in_consensus_to_total:.0f}%\n"
+            f"- not in consensus:     {ratio_not_in_consensus_to_total:.0f}%\n"            
+            f"Consensus:              {consensus_df_len}\n"
+            f"- Min samples count:    {min_samples:.0f}\n"
+            f"- Mean samples count:   {mean_samples:.0f}\n"
+            f"- Max samples count:    {max_samples:.0f}\n"            
+            f"- with MS2:             {consensus_with_ms2_percentage:.0f}%\n"
+            f"- total MS2:            {total_ms2_count}\n"
+            f"Chrom completeness:     {chrom_completeness*100:.0f}%\n"
+            f"Memory usage:           {memory_usage / (1024 ** 2):.2f} MB\n"
+        )
+
+        print(summary)
+
+
+if __name__ == "__main__":
+    # This block is executed when the script is run directly
+    pass