masster 0.2.0__py3-none-any.whl → 0.2.1__py3-none-any.whl

masster/_version.py

@@ -1,7 +1,7 @@
 from __future__ import annotations
 
 
-__version__ = "0.2.0"
+__version__ = "0.2.1"
 
 
 def get_version():

masster/sample/h5.py

@@ -309,7 +309,7 @@ def _load_sample5(self, filename: str, map: bool = True):
             missing_columns = []
             for col in schema.get("scans_df", {}).get("columns", []):
                 if col not in scans_group:
-                    self.logger.warning(f"Column '{col}' not found in sample5/scans.")
+                    self.logger.debug(f"Column '{col}' not found in sample5/scans.")
                     data[col] = None
                     missing_columns.append(col)
                     continue
@@ -444,6 +444,14 @@ def _load_sample5(self, filename: str, map: bool = True):
                             f"Column '{col}' in scans_df not found in schema, keeping original type.",
                         )
 
+            # Ensure column order matches schema order
+            if "scans_df" in schema and "columns" in schema["scans_df"]:
+                schema_column_order = list(schema["scans_df"]["columns"].keys())
+                # Only reorder columns that exist in both schema and DataFrame
+                existing_columns = [col for col in schema_column_order if col in self.scans_df.columns]
+                if existing_columns:
+                    self.scans_df = self.scans_df.select(existing_columns)
+
             else:
                 self.scans_df = None
         else:
@@ -457,7 +465,7 @@ def _load_sample5(self, filename: str, map: bool = True):
             missing_columns = []
             for col in schema.get("features_df", {}).get("columns", []):
                 if col not in features_group:
-                    self.logger.warning(
+                    self.logger.debug(
                         f"Column '{col}' not found in sample5/features.",
                     )
                     data[col] = None
@@ -804,6 +812,14 @@ def _load_sample5(self, filename: str, map: bool = True):
                             pl.col(col).fill_nan(None).alias(col),
                         ])
 
+                # Ensure column order matches schema order
+                if "features_df" in schema and "columns" in schema["features_df"]:
+                    schema_column_order = list(schema["features_df"]["columns"].keys())
+                    # Only reorder columns that exist in both schema and DataFrame
+                    existing_columns = [col for col in schema_column_order if col in self.features_df.columns]
+                    if existing_columns:
+                        self.features_df = self.features_df.select(existing_columns)
+
             else:
                 self.features_df = None
         else:

masster/sample/sample5_schema.json

@@ -1,80 +1,80 @@
 {
   "features_df": {
     "columns": {
-      "adduct": {
-        "dtype": "pl.Utf8"
-      },
-      "adduct_group": {
+      "feature_uid": {
         "dtype": "pl.Int64"
       },
-      "adduct_mass": {
-        "dtype": "pl.Float64"
+      "feature_id": {
+        "dtype": "pl.Utf8"
       },
-      "charge": {
-        "dtype": "pl.Int32"
+      "mz": {
+        "dtype": "pl.Float64"
       },
-      "chrom": {
-        "dtype": "pl.Object"
+      "rt": {
+        "dtype": "pl.Float64"
       },
-      "chrom_coherence": {
+      "rt_original": {
         "dtype": "pl.Float64"
       },
-      "chrom_height_scaled": {
+      "rt_start": {
         "dtype": "pl.Float64"
       },
-      "chrom_prominence": {
+      "rt_end": {
         "dtype": "pl.Float64"
       },
-      "chrom_prominence_scaled": {
+      "rt_delta": {
         "dtype": "pl.Float64"
       },
-      "feature_id": {
-        "dtype": "pl.Utf8"
+      "mz_start": {
+        "dtype": "pl.Float64"
       },
-      "feature_uid": {
-        "dtype": "pl.Int64"
+      "mz_end": {
+        "dtype": "pl.Float64"
       },
       "inty": {
         "dtype": "pl.Float64"
       },
+      "quality": {
+        "dtype": "pl.Float64"
+      },
+      "charge": {
+        "dtype": "pl.Int32"
+      },
       "iso": {
         "dtype": "pl.Int64"
       },
       "iso_of": {
         "dtype": "pl.Int64"
       },
-      "ms2_scans": {
-        "dtype": "pl.Object"
-      },
-      "ms2_specs": {
-        "dtype": "pl.Object"
+      "adduct_group": {
+        "dtype": "pl.Int64"
       },
-      "mz": {
-        "dtype": "pl.Float64"
+      "adduct": {
+        "dtype": "pl.Utf8"
       },
-      "mz_end": {
+      "adduct_mass": {
         "dtype": "pl.Float64"
       },
-      "mz_start": {
-        "dtype": "pl.Float64"
+      "chrom": {
+        "dtype": "pl.Object"
       },
-      "quality": {
+      "chrom_coherence": {
         "dtype": "pl.Float64"
       },
-      "rt": {
+      "chrom_prominence": {
         "dtype": "pl.Float64"
       },
-      "rt_delta": {
+      "chrom_prominence_scaled": {
         "dtype": "pl.Float64"
       },
-      "rt_end": {
+      "chrom_height_scaled": {
         "dtype": "pl.Float64"
       },
-      "rt_original": {
-        "dtype": "pl.Float64"
+      "ms2_scans": {
+        "dtype": "pl.Object"
       },
-      "rt_start": {
-        "dtype": "pl.Float64"
+      "ms2_specs": {
+        "dtype": "pl.Object"
       }
     }
   },
@@ -100,62 +100,80 @@
   },
   "scans_df": {
     "columns": {
-      "bl": {
-        "dtype": "pl.Float64"
-      },
-      "comment": {
-        "dtype": "pl.Utf8"
+      "scan_uid": {
+        "dtype": "pl.Int64"
       },
       "cycle": {
         "dtype": "pl.Int64"
       },
-      "energy": {
-        "dtype": "pl.Float64"
-      },
-      "feature_uid": {
+      "ms_level": {
         "dtype": "pl.Int64"
       },
-      "id": {
-        "dtype": "pl.Utf8"
+      "rt": {
+        "dtype": "pl.Float64"
       },
-      "inty_max": {
+      "inty_tot": {
         "dtype": "pl.Float64"
       },
       "inty_min": {
         "dtype": "pl.Float64"
       },
-      "inty_tot": {
+      "inty_max": {
         "dtype": "pl.Float64"
       },
-      "ms_level": {
-        "dtype": "pl.Int64"
-      },
-      "mz_max": {
+      "bl": {
         "dtype": "pl.Float64"
       },
       "mz_min": {
         "dtype": "pl.Float64"
       },
+      "mz_max": {
+        "dtype": "pl.Float64"
+      },
+      "comment": {
+        "dtype": "pl.Utf8"
+      },
       "name": {
         "dtype": "pl.Utf8"
       },
-      "prec_inty": {
-        "dtype": "pl.Float64"
+      "id": {
+        "dtype": "pl.Utf8"
       },
       "prec_mz": {
         "dtype": "pl.Float64"
       },
+      "prec_mz_min": {
+        "dtype": "pl.Float64"
+      },
       "prec_mz_max": {
         "dtype": "pl.Float64"
       },
-      "prec_mz_min": {
+      "prec_inty": {
         "dtype": "pl.Float64"
       },
-      "rt": {
+      "energy": {
         "dtype": "pl.Float64"
       },
-      "scan_uid": {
+      "feature_uid": {
         "dtype": "pl.Int64"
+      },
+      "ms2_n": {
+        "dtype": "pl.Int64"
+      },
+      "time_cycle": {
+        "dtype": "pl.Float64"
+      },
+      "time_ms1_to_ms1": {
+        "dtype": "pl.Float64"
+      },
+      "time_ms1_to_ms2": {
+        "dtype": "pl.Float64"
+      },
+      "time_ms2_to_ms2": {
+        "dtype": "pl.Float64"
+      },
+      "time_ms2_to_ms1": {
+        "dtype": "pl.Float64"
       }
     }
   },

masster/study/h5.py

@@ -530,7 +530,6 @@ def _save_study5(self, filename=None):
                 _save_dataframe_column(consensus_ms2_group, col, data, dtype, self.logger)
 
     self.logger.info(f"Study saved to {filename}")
-    self.logger.info(f"Study saved to {filename}")
 
 
 def _load_study5(self, filename=None):

masster/study/helpers.py

@@ -114,45 +114,6 @@ def get_chrom(self, uids=None, samples=None):
     # Return as Polars DataFrame (can handle complex objects like Chromatogram)
     return df2_pivoted
 
-'''
-def migrate_adduct_columns(self):
-    """
-    Migrate adduct_right and adduct_mass_right columns to adduct and adduct_mass.
-    This fixes an issue where join operations created _right suffixed columns.
-    """
-    if self.features_df.is_empty():
-        return
-
-    # Check if we have the _right suffixed columns
-    has_adduct_right = "adduct_right" in self.features_df.columns
-    has_adduct_mass_right = "adduct_mass_right" in self.features_df.columns
-    has_adduct = "adduct" in self.features_df.columns
-    has_adduct_mass = "adduct_mass" in self.features_df.columns
-
-    if has_adduct_right or has_adduct_mass_right:
-        self.logger.info("Migrating adduct column names...")
-
-        # Start with all columns except those we're replacing/dropping
-        columns_to_keep = [
-            col
-            for col in self.features_df.columns
-            if col not in ["adduct_right", "adduct_mass_right", "adduct", "adduct_mass"]
-        ]
-
-        # Add the migrated columns
-        if has_adduct_right:
-            columns_to_keep.append(pl.col("adduct_right").alias("adduct"))
-        if has_adduct_mass_right:
-            columns_to_keep.append(pl.col("adduct_mass_right").alias("adduct_mass"))
-
-        # Apply the migration
-        self.features_df = self.features_df.select(columns_to_keep)
-
-        self.logger.success("Adduct column migration completed.")
-    else:
-        self.logger.info("No adduct column migration needed.")
-'''
-
 def set_default_folder(self, folder):
     """
     Set the default folder for saving and loading files.
@@ -448,6 +409,12 @@ def _get_sample_uids(self, samples=None, seed=42):
         sample_uids = list(set(sample_uids))
         return sample_uids
 
+def get_orphans(self):
+    """ 
+    Get all features that are not in the consensus mapping.
+    """
+    not_in_consensus = self.features_df.filter(~self.features_df['feature_uid'].is_in(self.consensus_mapping_df['feature_uid'].to_list()))
+    return not_in_consensus
 
 def compress(self):
     """

masster/study/study.py

@@ -63,6 +63,7 @@ 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
@@ -273,6 +274,7 @@ class Study:
     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_parallel = fill_chrom_parallel 
     _process_sample_for_parallel_fill = _process_sample_for_parallel_fill 
@@ -423,6 +425,12 @@ class Study:
             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():
             
@@ -441,8 +449,17 @@ class Study:
             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(
@@ -458,17 +475,18 @@ class Study:
             self.consensus_mapping_df.estimated_size()
         )
 
-        # Build summary string efficiently
         summary = (
             f"Default folder:         {self.default_folder}\n"
-            f"Consensus features:     {consensus_df_len}\n"
             f"Samples:                {samples_df_len}\n"
-            f"Min samples/consensus:  {min_samples:.0f}\n"
-            f"Mean samples/consensus: {mean_samples:.0f}\n"
-            f"Max samples/consensus:  {max_samples:.0f}\n"
-            f"Chrom completeness:     {chrom_completeness:.2f}\n"
-            f"Linked MS2 spectra:     {consensus_ms2_len}\n"
-            f"Consensus with MS2:     {consensus_with_ms2}\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"
         )
 

{masster-0.2.0.dist-info → masster-0.2.1.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: masster
-Version: 0.2.0
+Version: 0.2.1
 Summary: Mass spectrometry data analysis package
 Project-URL: homepage, https://github.com/zamboni-lab/masster
 Project-URL: repository, https://github.com/zamboni-lab/masster

{masster-0.2.0.dist-info → masster-0.2.1.dist-info}/RECORD

@@ -1,5 +1,5 @@
 masster/__init__.py,sha256=xeh-hwR_2umE0CpRXn8t22wbkt4IT-FBEzeJknL8J6c,670
-masster/_version.py,sha256=Fe1PEQVE1GASf5wPGp1Sox8lfKZVowJRy5eooPmbnPU,239
+masster/_version.py,sha256=yivSeSaLoFmSzFJ3xhHAIjpI_6_SVEIqEZxVZ-NVYPU,239
 masster/chromatogram.py,sha256=f25rMrNvCQN0A93wp9QPdG3H4FiOlYPbRY3H4yd7Q5Y,18910
 masster/logger.py,sha256=9uzuVEPwQkVlnsqT_eVvh33FZY_FIm3Wn2TaJcGhZP8,10674
 masster/spectrum.py,sha256=XiClDcN1uiG-_2TIr7Bqp7x8gWvHPbC5oh3zUu3fr6Y,46789
@@ -9,14 +9,14 @@ masster/data/examples/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005m
 masster/data/examples/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.wiff.scan,sha256=ahi1Y3UhAj9Bj4Q2MlbgPekNdkJvMOoMXVOoR6CeIxc,13881220
 masster/data/examples/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.wiff2,sha256=TFB0HW4Agkig6yht7FtgjUdbXax8jjKaHpSZSvuU5vs,3252224
 masster/sample/__init__.py,sha256=WLWbcbvF0kPz3-fYoP0JNP8lX51v5z7Mof-BEjRZmgY,161
-masster/sample/h5.py,sha256=BpSCg5uBahsRJfwRYBoxQKT-r4_YhzoXLrOx6vqJHLg,60987
+masster/sample/h5.py,sha256=d4hzN0xL9Br0Se6kw-dr85qqnBghIJKq-rXPyAbIGpU,62039
 masster/sample/helpers.py,sha256=gaf0MbuuZUpGF0siUaZpom3JdrjBMTGBFHIIwb9NfGM,13901
 masster/sample/load.py,sha256=MqFIHjUjoIq1EUoFLMhM0IczkS3dUinmEppDKB7tqjY,44605
 masster/sample/parameters.py,sha256=VmYuYewgQCNRgfYhRiG9vRrLoDxa-AAs8bG_OpPzq5M,4345
 masster/sample/plot.py,sha256=7iyBddUa8-4OAcNhbgNUR_mNJgh5KKLwIlIL0s14g9w,58110
 masster/sample/processing.py,sha256=-kWNWTYpyqlD2adF5uQ3laGZ9Zg8h79RgL5DY6qEoxM,56972
 masster/sample/sample.py,sha256=uTsLmm7aWvRZO1mIGD_9sYDlKO3Ws74aLp7fIeLn9Eo,15282
-masster/sample/sample5_schema.json,sha256=Ydmp85pJTfC-3UZ87ECYPkGOBrpBSF9MXvkYhwwmc20,3026
+masster/sample/sample5_schema.json,sha256=pnQMOM4z0P6BdrXGOovVoVZwt-1gS-v8KkhTgbSH8R8,3405
 masster/sample/save.py,sha256=Msr_wVV4O8nUYI28l_tIsZdXbSMGFIyjlnCnar5qnqw,27292
 masster/sample/defaults/__init__.py,sha256=aNVdfpiJnyQQ9Jm5KCaJm-ySsi6S4aPEWFglVdKYnag,432
 masster/sample/defaults/find_adducts_def.py,sha256=dhk_F-cAd1lc39mmC7Xt5sZF20LmLugR8JS2hu0DHYE,11305
@@ -26,14 +26,14 @@ masster/sample/defaults/get_spectrum_def.py,sha256=hy3t3zbIVvKRQmVQl8xAXrmQ4LSDb
 masster/sample/defaults/sample_def.py,sha256=WHjw-jsYinPKCC02J2Fn5SGB2OW12ntEQn-sHmqESqs,13758
 masster/study/__init__.py,sha256=bTbxmTgBAL_1iB73JE8fKdo9wik9m4dcmMppElU0V18,157
 masster/study/export.py,sha256=xmT2WhAuSGGcqHw8Wa44r6g5ud1mzzywOc3TnNqNh8E,12624
-masster/study/h5.py,sha256=hvXhR40uHUz3opJDYD5JqtmB-8T2ur-jeaK3uiJqTBE,30813
-masster/study/helpers.py,sha256=NIZurJ8SlXjd4rYKn9EHoLCkz1LMf3807jAP5yK_DvM,17049
+masster/study/h5.py,sha256=IwNvqgFw9aRMH6tgfxotE5gb0i_ug0siIal0im_v3mk,30762
+masster/study/helpers.py,sha256=ePh5hPgSAgfu7-crsm4th0QYGeQbHk9kNj7OyHMclpQ,15860
 masster/study/load.py,sha256=SptaAH3L1jAk_tbSY6WpuLeekrcqjIL5HuF2NH5cfQc,42626
 masster/study/parameters.py,sha256=iKCIf7_bivi0Jkz4hreKmCyusXpQX5IIuuhnmS52-Q4,3177
 masster/study/plot.py,sha256=nY6zWKUOhlyDHra4BI0c8dx7PX5fHFW8v2Ma9YpscvU,21437
 masster/study/processing.py,sha256=PjfpsVASaR0uSE4vqKzBppq4jM3HexzbGw_bn5kDwdA,42552
 masster/study/save.py,sha256=hfbYoGMaBwKPvoTm5eV3OJoSw7o3Rbed68S4RaEz1I8,5053
-masster/study/study.py,sha256=LEFbL5SoJ99AkIGU_58NhRnkWNrPQCHkEqCCPWG467M,19309
+masster/study/study.py,sha256=9n-u_7mNynDOTAjwN_sm6AixpApKLVoImeNF56ryIQ4,20382
 masster/study/study5_schema.json,sha256=7LfsgI-dZGpoaPiAy0kh6gDJL4yKuA7-7PHbo9j4A6E,4630
 masster/study/defaults/__init__.py,sha256=wkul1Qq83nPHI5XebWvu3yKjp5tF8OdZDJJho8r2_qA,569
 masster/study/defaults/align_def.py,sha256=8Itwit6gaqVhF9A3w9V-uqgKlcQE6uCXyC3ul_gPWFo,8872
@@ -43,8 +43,8 @@ masster/study/defaults/find_consensus_def.py,sha256=artvErq4w07SfHB0WHi68ZjxGg0X
 masster/study/defaults/find_ms2_def.py,sha256=k-GmnCKgQuVO6M-EAjzGOqgdFrqZviRaNAdiFmwVujY,4907
 masster/study/defaults/integrate_chrom_def.py,sha256=FY9QdJpdWe18sYucrwNKoZYY0eoOo0a_hcdkZHm_W00,7107
 masster/study/defaults/study_def.py,sha256=SzUzd2YTGDGCHNMR-Dw57j5PprEnPhpITonv7wx6HQA,9035
-masster-0.2.0.dist-info/METADATA,sha256=zjXD29h3VsuHmiAEjDWmclTiuTKfnNcRAAM31q9EWFQ,47257
-masster-0.2.0.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-masster-0.2.0.dist-info/entry_points.txt,sha256=ZHguQ_vPmdbpqq2uGtmEOLJfgP-DQ1T0c07Lxh30wc8,58
-masster-0.2.0.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
-masster-0.2.0.dist-info/RECORD,,
+masster-0.2.1.dist-info/METADATA,sha256=b2SrmjarfUyfV7Vh5FHIZEgZRH_R9rKa2VleZbs7EoQ,47257
+masster-0.2.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+masster-0.2.1.dist-info/entry_points.txt,sha256=ZHguQ_vPmdbpqq2uGtmEOLJfgP-DQ1T0c07Lxh30wc8,58
+masster-0.2.1.dist-info/licenses/LICENSE,sha256=hIahDEOTzuHCU5J2nd07LWwkLW7Hko4UFO__ffsvB-8,34523
+masster-0.2.1.dist-info/RECORD,,