masster 0.5.9__py3-none-any.whl → 0.5.11__py3-none-any.whl

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masster/study/merge.py CHANGED
@@ -340,8 +340,6 @@ def merge(study, **kwargs) -> None:
340
340
  - MS2 spectra are automatically linked when link_ms2=True
341
341
  - Adduct relationships are identified and stored after merging
342
342
  """
343
- start_time = time.time()
344
-
345
343
  # Initialize with defaults and override with kwargs
346
344
  params = merge_defaults()
347
345
 
@@ -429,9 +427,13 @@ def merge(study, **kwargs) -> None:
429
427
  # Feature maps will be generated on-demand within each merge method
430
428
 
431
429
  study.logger.info(
432
- f"Merge: {params.method}, samples={params.min_samples}, rt_tol={params.rt_tol}s, mz_tol={params.mz_tol}Da"
433
- )
434
-
430
+ f"Merging samples using {params.method}, min_samples={params.min_samples}, rt_tol={params.rt_tol}s, mz_tol={params.mz_tol}Da"
431
+ )
432
+ if "chunked" in params.method:
433
+ study.logger.info(
434
+ f"threads={params.threads}, chunk_size={params.chunk_size}, dechunking='{params.dechunking}'"
435
+ )
436
+
435
437
  # Initialize
436
438
  study.consensus_df = pl.DataFrame()
437
439
  study.consensus_ms2 = pl.DataFrame()
@@ -486,10 +488,6 @@ def merge(study, **kwargs) -> None:
486
488
 
487
489
  # Finalize merge: filter by min_samples and add isotope/MS2 data
488
490
  __finalize_merge(study, params.link_ms2, params.extract_ms1, params.min_samples)
489
-
490
- # Log completion without the misleading feature count
491
- elapsed = time.time() - start_time
492
- study.logger.debug(f"Merge process completed in {elapsed:.1f}s")
493
491
 
494
492
 
495
493
  def _merge_kd(study, params: merge_defaults) -> oms.ConsensusMap:
@@ -757,7 +755,7 @@ def _merge_kd_chunked(study, params: merge_defaults, cached_adducts_df=None, cac
757
755
 
758
756
  else:
759
757
  # Parallel processing
760
- study.logger.info(f"Processing chunks in parallel using {params.threads} processes")
758
+ #study.logger.info(f"Processing chunks in parallel using {params.threads} processes")
761
759
 
762
760
  # Prepare chunk data for parallel processing using features_df slices
763
761
  chunk_data_list = []
@@ -818,7 +816,7 @@ def _merge_kd_chunked(study, params: merge_defaults, cached_adducts_df=None, cac
818
816
  serialized_chunk_results.append((chunk_start_idx, consensus_features))
819
817
  completed_chunks += 1
820
818
  n_samples_in_chunk = len(chunk_data_list[chunk_idx]['chunk_samples_data'])
821
- study.logger.success(f"Completed chunk {completed_chunks}/{total_chunks} (samples {chunk_start_idx + 1}-{chunk_start_idx + n_samples_in_chunk})")
819
+ study.logger.info(f"Completed chunk {completed_chunks}/{total_chunks} (samples {chunk_start_idx + 1}-{chunk_start_idx + n_samples_in_chunk})")
822
820
  except Exception as exc:
823
821
  # Check if this is a BrokenProcessPool exception from Windows multiprocessing issues
824
822
  if isinstance(exc, BrokenProcessPool) or "process pool" in str(exc).lower():
@@ -852,7 +850,7 @@ def _merge_kd_chunked(study, params: merge_defaults, cached_adducts_df=None, cac
852
850
  serialized_chunk_results.append((chunk_start_idx, consensus_features))
853
851
  completed_chunks += 1
854
852
  n_samples_in_chunk = len(chunk_data_list[chunk_idx]['chunk_samples_data'])
855
- study.logger.success(f"Completed chunk {completed_chunks}/{total_chunks} (samples {chunk_start_idx + 1}-{chunk_start_idx + n_samples_in_chunk})")
853
+ study.logger.info(f"Completed chunk {completed_chunks}/{total_chunks} (samples {chunk_start_idx + 1}-{chunk_start_idx + n_samples_in_chunk})")
856
854
  except Exception as exc:
857
855
  study.logger.error(f"Chunk {chunk_idx} generated an exception: {exc}")
858
856
  raise exc
@@ -932,7 +930,7 @@ def _merge_qt_chunked(study, params: merge_defaults, cached_adducts_df=None, cac
932
930
 
933
931
  else:
934
932
  # Parallel processing
935
- study.logger.info(f"Processing chunks in parallel using {params.threads} processes")
933
+ #study.logger.info(f"Processing chunks in parallel using {params.threads} processes")
936
934
 
937
935
  # Prepare chunk data for parallel processing using features_df slices
938
936
  chunk_data_list = []
@@ -993,7 +991,7 @@ def _merge_qt_chunked(study, params: merge_defaults, cached_adducts_df=None, cac
993
991
  serialized_chunk_results.append((chunk_start_idx, consensus_features))
994
992
  completed_chunks += 1
995
993
  n_samples_in_chunk = len(chunk_data_list[chunk_idx]['chunk_samples_data'])
996
- study.logger.success(f"Completed chunk {completed_chunks}/{total_chunks} (samples {chunk_start_idx + 1}-{chunk_start_idx + n_samples_in_chunk})")
994
+ study.logger.info(f"Completed chunk {completed_chunks}/{total_chunks} (samples {chunk_start_idx + 1}-{chunk_start_idx + n_samples_in_chunk})")
997
995
  except Exception as exc:
998
996
  # Check if this is a BrokenProcessPool exception from Windows multiprocessing issues
999
997
  if isinstance(exc, BrokenProcessPool) or "process pool" in str(exc).lower():
@@ -1027,7 +1025,7 @@ def _merge_qt_chunked(study, params: merge_defaults, cached_adducts_df=None, cac
1027
1025
  serialized_chunk_results.append((chunk_start_idx, consensus_features))
1028
1026
  completed_chunks += 1
1029
1027
  n_samples_in_chunk = len(chunk_data_list[chunk_idx]['chunk_samples_data'])
1030
- study.logger.success(f"Completed chunk {completed_chunks}/{total_chunks} (samples {chunk_start_idx + 1}-{chunk_start_idx + n_samples_in_chunk})")
1028
+ study.logger.info(f"Completed chunk {completed_chunks}/{total_chunks} (samples {chunk_start_idx + 1}-{chunk_start_idx + n_samples_in_chunk})")
1031
1029
  except Exception as exc:
1032
1030
  study.logger.error(f"Chunk {chunk_idx} generated an exception: {exc}")
1033
1031
  raise exc
@@ -2265,7 +2263,7 @@ def _perform_adduct_grouping(study, rt_tol, mz_tol):
2265
2263
  )
2266
2264
 
2267
2265
  # Use optimized adduct grouping
2268
- study.logger.info(f"About to call adduct grouping for {len(consensus_data)} consensus features")
2266
+ #study.logger.info(f"About to call adduct grouping for {len(consensus_data)} consensus features")
2269
2267
  adduct_group_list, adduct_of_list = __merge_adduct_grouping(
2270
2268
  study, consensus_data, rt_tol/3, mz_tol
2271
2269
  )
@@ -3082,9 +3080,9 @@ def __finalize_merge(study, link_ms2, extract_ms1, min_samples):
3082
3080
  # Count tight clusters with specified thresholds
3083
3081
  tight_clusters = _count_tight_clusters(study,mz_tol=0.04, rt_tol=0.3)
3084
3082
 
3085
- study.logger.info(
3083
+ study.logger.success(
3086
3084
  f"Merging completed. Consensus features: {len(study.consensus_df)}. "
3087
- f"Completeness: {c:.2f}. Tight clusters left: {tight_clusters}.",
3085
+ f"Completeness: {c:.2f}. Tight clusters: {tight_clusters}.",
3088
3086
  )
3089
3087
  else:
3090
3088
  study.logger.warning(
masster/study/plot.py CHANGED
@@ -9,6 +9,8 @@ import panel
9
9
  import polars as pl
10
10
  from tqdm import tqdm
11
11
 
12
+ # Import cmap for colormap handling
13
+ from cmap import Colormap
12
14
  hv.extension("bokeh")
13
15
 
14
16
 
@@ -17,6 +19,93 @@ hv.extension("bokeh")
17
19
  from bokeh.layouts import row as bokeh_row
18
20
 
19
21
 
22
+ def _export_with_webdriver_manager(plot_obj, filename, format_type, logger=None):
23
+ """
24
+ Export plot to PNG or SVG using webdriver-manager for automatic driver management.
25
+
26
+ Parameters:
27
+ plot_obj: Bokeh plot object or holoviews object to export
28
+ filename: Output filename
29
+ format_type: Either "png" or "svg"
30
+ logger: Logger for error reporting (optional)
31
+
32
+ Returns:
33
+ bool: True if export successful, False otherwise
34
+ """
35
+ try:
36
+ # Convert holoviews to bokeh if needed
37
+ if hasattr(plot_obj, 'opts'): # Likely a holoviews object
38
+ import holoviews as hv
39
+ bokeh_plot = hv.render(plot_obj)
40
+ else:
41
+ bokeh_plot = plot_obj
42
+
43
+ # Try webdriver-manager export first
44
+ try:
45
+ from webdriver_manager.chrome import ChromeDriverManager
46
+ from selenium import webdriver
47
+ from selenium.webdriver.chrome.service import Service
48
+ from selenium.webdriver.chrome.options import Options
49
+
50
+ # Set up Chrome options for headless operation
51
+ chrome_options = Options()
52
+ chrome_options.add_argument("--headless")
53
+ chrome_options.add_argument("--no-sandbox")
54
+ chrome_options.add_argument("--disable-dev-shm-usage")
55
+ chrome_options.add_argument("--disable-gpu")
56
+
57
+ # Use webdriver-manager to automatically get the correct ChromeDriver
58
+ service = Service(ChromeDriverManager().install())
59
+ driver = webdriver.Chrome(service=service, options=chrome_options)
60
+
61
+ # Export with managed webdriver
62
+ if format_type == "png":
63
+ from bokeh.io import export_png
64
+ export_png(bokeh_plot, filename=filename, webdriver=driver)
65
+ elif format_type == "svg":
66
+ from bokeh.io import export_svg
67
+ export_svg(bokeh_plot, filename=filename, webdriver=driver)
68
+ else:
69
+ raise ValueError(f"Unsupported format: {format_type}")
70
+
71
+ driver.quit()
72
+ return True
73
+
74
+ except ImportError:
75
+ if logger:
76
+ logger.debug(f"webdriver-manager not available, using default {format_type.upper()} export")
77
+ # Fall back to default export
78
+ if format_type == "png":
79
+ from bokeh.io import export_png
80
+ export_png(bokeh_plot, filename=filename)
81
+ elif format_type == "svg":
82
+ from bokeh.io import export_svg
83
+ export_svg(bokeh_plot, filename=filename)
84
+ return True
85
+
86
+ except Exception as e:
87
+ if logger:
88
+ logger.debug(f"{format_type.upper()} export with webdriver-manager failed: {e}, using default {format_type.upper()} export")
89
+ try:
90
+ # Final fallback to default export
91
+ if format_type == "png":
92
+ from bokeh.io import export_png
93
+ export_png(bokeh_plot, filename=filename)
94
+ elif format_type == "svg":
95
+ from bokeh.io import export_svg
96
+ export_svg(bokeh_plot, filename=filename)
97
+ return True
98
+ except Exception as e2:
99
+ if logger:
100
+ logger.error(f"{format_type.upper()} export failed: {e2}")
101
+ return False
102
+
103
+ except Exception as e:
104
+ if logger:
105
+ logger.error(f"Export preparation failed: {e}")
106
+ return False
107
+
108
+
20
109
  def _isolated_save_plot(plot_object, filename, abs_filename, logger, plot_title="Plot"):
21
110
  """
22
111
  Save a plot using isolated file saving that doesn't affect global Bokeh state.
@@ -38,11 +127,10 @@ def _isolated_save_plot(plot_object, filename, abs_filename, logger, plot_title=
38
127
  logger.info(f"Plot saved to: {abs_filename}")
39
128
 
40
129
  elif filename.endswith(".png"):
41
- try:
42
- from bokeh.io.export import export_png
43
- export_png(plot_object, filename=filename)
130
+ success = _export_with_webdriver_manager(plot_object, filename, "png", logger)
131
+ if success:
44
132
  logger.info(f"Plot saved to: {abs_filename}")
45
- except Exception as e:
133
+ else:
46
134
  # Fall back to HTML if PNG export not available
47
135
  html_filename = filename.replace('.png', '.html')
48
136
  abs_html_filename = html_filename if abs_filename == filename else abs_filename.replace('.png', '.html')
@@ -55,16 +143,15 @@ def _isolated_save_plot(plot_object, filename, abs_filename, logger, plot_title=
55
143
  with open(html_filename, 'w', encoding='utf-8') as f:
56
144
  f.write(html)
57
145
 
58
- logger.warning(f"PNG export not available ({str(e)}). Use export_png. Saved as HTML instead: {abs_html_filename}")
59
- elif filename.endswith(".pdf"):
60
- # Try to save as PDF, fall back to HTML if not available
61
- try:
62
- from bokeh.io.export import export_pdf
63
- export_pdf(plot_object, filename=filename)
146
+ logger.warning(f"PNG export not available. Saved as HTML instead: {abs_html_filename}")
147
+ elif filename.endswith(".svg"):
148
+ success = _export_with_webdriver_manager(plot_object, filename, "svg", logger)
149
+ if success:
64
150
  logger.info(f"Plot saved to: {abs_filename}")
65
- except ImportError:
66
- # Fall back to HTML if PDF export not available
67
- html_filename = filename.replace('.pdf', '.html')
151
+ else:
152
+ # Fall back to HTML if SVG export not available
153
+ html_filename = filename.replace('.svg', '.html')
154
+ abs_html_filename = html_filename if abs_filename == filename else abs_filename.replace('.svg', '.html')
68
155
  from bokeh.resources import Resources
69
156
  from bokeh.embed import file_html
70
157
 
@@ -74,27 +161,13 @@ def _isolated_save_plot(plot_object, filename, abs_filename, logger, plot_title=
74
161
  with open(html_filename, 'w', encoding='utf-8') as f:
75
162
  f.write(html)
76
163
 
77
- logger.warning(f"PDF export not available, saved as HTML instead: {html_filename}")
78
- elif filename.endswith(".svg"):
79
- # Try to save as SVG, fall back to HTML if not available
80
- try:
81
- from bokeh.io.export import export_svg
82
- export_svg(plot_object, filename=filename)
83
- logger.info(f"Plot saved to: {abs_filename}")
84
- except Exception as e:
85
- # Fall back to HTML if SVG export not available
86
- html_filename = filename.replace('.svg', '.html')
87
- abs_html_filename = html_filename if abs_filename == filename else abs_filename.replace('.svg', '.html')
88
- from bokeh.resources import Resources
89
- from bokeh.embed import file_html
90
-
91
- resources = Resources(mode='cdn')
164
+ logger.warning(f"SVG export not available. Saved as HTML instead: {abs_html_filename}")
92
165
  html = file_html(plot_object, resources, title=plot_title)
93
166
 
94
167
  with open(html_filename, 'w', encoding='utf-8') as f:
95
168
  f.write(html)
96
169
 
97
- logger.warning(f"SVG export not available ({str(e)}). Saved as HTML instead: {abs_html_filename}")
170
+ logger.warning(f"SVG export not available. Saved as HTML instead: {abs_html_filename}")
98
171
  else:
99
172
  # Default to HTML for unknown extensions using isolated approach
100
173
  from bokeh.resources import Resources
@@ -548,11 +621,11 @@ def plot_consensus_2d(
548
621
  self,
549
622
  filename=None,
550
623
  colorby="number_samples",
551
- cmap=None,
624
+ cmap="viridis",
625
+ alpha=0.7,
552
626
  markersize=8,
553
627
  sizeby="inty_mean",
554
628
  scaling="static",
555
- alpha=0.7,
556
629
  width=600,
557
630
  height=450,
558
631
  mz_range=None,
@@ -639,7 +712,7 @@ def plot_consensus_2d(
639
712
  if cmap is None:
640
713
  cmap = "viridis"
641
714
  elif cmap == "grey":
642
- cmap = "Greys256"
715
+ cmap = "greys"
643
716
 
644
717
  # plot with bokeh
645
718
  import bokeh.plotting as bp
@@ -657,9 +730,6 @@ def plot_consensus_2d(
657
730
  from bokeh.models.annotations import ColorBar
658
731
  from bokeh.palettes import viridis, Category20
659
732
 
660
- # Import cmap for colormap handling
661
- from cmap import Colormap
662
-
663
733
  # Convert Polars DataFrame to pandas for Bokeh compatibility
664
734
  data_pd = data.to_pandas()
665
735
  source = ColumnDataSource(data_pd)
@@ -86,8 +86,6 @@ def align(self, **kwargs):
86
86
  self.logger.error(f"Unknown alignment algorithm '{algorithm}'")
87
87
  return
88
88
 
89
- self.logger.debug("Alignment completed successfully.")
90
-
91
89
  # Reset consensus data structures after alignment since RT changes invalidate consensus
92
90
  consensus_reset_count = 0
93
91
  if not self.consensus_df.is_empty():
@@ -225,8 +223,8 @@ def find_ms2(self, **kwargs):
225
223
  unique_consensus_features = self.consensus_ms2["consensus_uid"].n_unique()
226
224
  else:
227
225
  unique_consensus_features = 0
228
- self.logger.info(
229
- f"Linking completed. {len(self.consensus_ms2)} MS2 spectra associated to {unique_consensus_features} consensus features.",
226
+ self.logger.success(
227
+ f"Linking completed. Found {len(self.consensus_ms2)} MS2 spectra associated to {unique_consensus_features} consensus features.",
230
228
  )
231
229
 
232
230
 
@@ -514,7 +512,7 @@ def _integrate_chrom_impl(self, **kwargs):
514
512
  ],
515
513
  ).drop("__row_idx") # Remove the temporary row index column
516
514
 
517
- self.logger.debug(
515
+ self.logger.success(
518
516
  f"Integration completed. Updated {len(update_rows)} features with chromatogram data.",
519
517
  )
520
518
  except Exception as e:
@@ -681,16 +679,15 @@ def _align_pose_clustering(study_obj, params):
681
679
  params_oms.setValue("pairfinder:distance_RT:exponent", 2.0)
682
680
 
683
681
  aligner = oms.MapAlignmentAlgorithmPoseClustering()
684
- study_obj.logger.info("Starting alignment with PoseClustering")
682
+ study_obj.logger.info(
683
+ f"Align RTs with Pose clustering: rt_tol={params.get('rt_tol')}",
684
+ )
685
685
 
686
686
  # Set ref_index to feature map index with largest number of features
687
687
  ref_index = [
688
688
  i[0] for i in sorted(enumerate([fm.size() for fm in fmaps]), key=lambda x: x[1])
689
689
  ][-1]
690
- study_obj.logger.debug(
691
- f"Reference map is {study_obj.samples_df.row(ref_index, named=True)['sample_name']}",
692
- )
693
-
690
+
694
691
  aligner.setParameters(params_oms)
695
692
  aligner.setReference(fmaps[ref_index])
696
693
  study_obj.logger.debug(f"Parameters for alignment: {params}")
@@ -836,6 +833,12 @@ def _align_pose_clustering(study_obj, params):
836
833
  # Clean up temporary feature maps to release memory
837
834
  del fmaps
838
835
  study_obj.logger.debug("Temporary feature maps deleted to release memory")
836
+
837
+ # Resolve reference sample UID from the reference index
838
+ ref_sample_uid = sample_uid_lookup.get(ref_index)
839
+ study_obj.logger.success(
840
+ f"Alignment completed. Reference sample UID {ref_sample_uid}.",
841
+ )
839
842
 
840
843
 
841
844
  def _align_kd_algorithm(study_obj, params):
@@ -879,7 +882,7 @@ def _align_kd_algorithm(study_obj, params):
879
882
  _raw_mp = None
880
883
  max_points = int(_raw_mp) if _raw_mp is not None else 1000
881
884
  study_obj.logger.info(
882
- f"KD align: rt_tol={params.get('rt_tol')}, max_points={max_points}",
885
+ f"Align RTs with KD-Tree: rt_tol={params.get('rt_tol')}, max_points={max_points}",
883
886
  )
884
887
 
885
888
  # Work directly with features_df instead of feature maps
@@ -1091,8 +1094,8 @@ def _align_kd_algorithm(study_obj, params):
1091
1094
  ).alias("rt")
1092
1095
  )
1093
1096
 
1094
- study_obj.logger.info(
1095
- f"Alignment completed. Reference sample UID {ref_sample_uid} (index {ref_index}).",
1097
+ study_obj.logger.success(
1098
+ f"Alignment completed. Reference sample UID {ref_sample_uid}.",
1096
1099
  )
1097
1100
 
1098
1101
 
@@ -1365,7 +1368,7 @@ def find_iso(self, rt_tol=0.1, mz_tol=0.01, uids=None):
1365
1368
  # Count how many consensus features have isotope data
1366
1369
  iso_count = sum(1 for data in consensus_iso_data.values() if data is not None and len(data) > 0)
1367
1370
 
1368
- self.logger.success(f"Optimized isotope detection completed. Found isotope patterns for {iso_count}/{len(self.consensus_df)} consensus features.")
1371
+ self.logger.success(f"Isotope detection completed. Found isotope patterns for {iso_count}/{len(self.consensus_df)} consensus features.")
1369
1372
 
1370
1373
 
1371
1374
  def reset_iso(self):
@@ -255,6 +255,9 @@
255
255
  },
256
256
  "ms2_specs": {
257
257
  "dtype": "pl.Object"
258
+ },
259
+ "ms1_spec": {
260
+ "dtype": "pl.Object"
258
261
  }
259
262
  }
260
263
  },
@@ -1,6 +1,6 @@
1
1
  Metadata-Version: 2.4
2
2
  Name: masster
3
- Version: 0.5.9
3
+ Version: 0.5.11
4
4
  Summary: Mass spectrometry data analysis package
5
5
  Project-URL: homepage, https://github.com/zamboni-lab/masster
6
6
  Project-URL: repository, https://github.com/zamboni-lab/masster
@@ -685,6 +685,7 @@ Requires-Dist: altair>=5.5.0
685
685
  Requires-Dist: bokeh>=3.7.3
686
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  Requires-Dist: cmap>=0.6.2
687
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  Requires-Dist: datashader>=0.18.1
688
+ Requires-Dist: get-gecko-driver>=1.4
688
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  Requires-Dist: h5py>=3.14.0
689
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  Requires-Dist: hdbscan>=0.8.40
690
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  Requires-Dist: holoviews>=1.21.0
@@ -703,6 +704,7 @@ Requires-Dist: scikit-learn>=1.7.1
703
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  Requires-Dist: scipy>=1.12.0
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  Requires-Dist: tqdm>=4.65.0
705
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  Requires-Dist: umap-learn>=0.5.9.post2
707
+ Requires-Dist: webdriver-manager>=4.0.2
706
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  Provides-Extra: dev
707
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  Requires-Dist: bandit>=1.7.0; extra == 'dev'
708
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  Requires-Dist: black>=23.0.0; extra == 'dev'
@@ -1,5 +1,5 @@
1
1
  masster/__init__.py,sha256=ueZ224WPNRRjQEYTaQUol818nwQgJwB93HbEfmtPRmg,1041
2
- masster/_version.py,sha256=bhol39keZ-JZvzEVotG6tOww8JjVuPt66rihFwTiraE,256
2
+ masster/_version.py,sha256=LIAWlWB39tjwTXYs1erXTAAMa3xwkL23VfkGq-MORxk,257
3
3
  masster/chromatogram.py,sha256=iYpdv8C17zVnlWvOFgAn9ns2uFGiF-GgoYf5QVVAbHs,19319
4
4
  masster/logger.py,sha256=XT2gUcUIct8LWzTp9n484g5MaB89toT76CGA41oBvfA,18375
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5
  masster/spectrum.py,sha256=TWIgDcl0lveG40cLVZTWGp8-FxMolu-P8EjZyRBtXL4,49850
@@ -19,16 +19,16 @@ masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecR
19
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  masster/lib/__init__.py,sha256=TcePNx3SYZHz6763TL9Sg4gUNXaRWjlrOtyS6vsu-hg,178
20
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  masster/lib/lib.py,sha256=SSN06UtiM-hIdjS3eCiIHsJ_8S4YHRGOLGmdPIh-efo,27481
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  masster/sample/__init__.py,sha256=HL0m1ept0PMAYUCQtDDnkdOS12IFl6oLAq4TZQz83uY,170
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- masster/sample/adducts.py,sha256=nl5KEuat0hvktgar6Ca4PbY8JXt9SD05EeTn0HOKt64,32592
22
+ masster/sample/adducts.py,sha256=aBDoBKRjh6rMIF65yH6vx7KpQxeMUv796q3H46TySwY,32603
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  masster/sample/h5.py,sha256=X5VBHBpgJ2FJc9mtCggJ1HSQ3ujRmb1Wnpr9sJ8bGVA,115445
24
- masster/sample/helpers.py,sha256=27eZFFidr02-DlSi4-eF4bpSk_y-qU3eoFCAOshRO20,42138
24
+ masster/sample/helpers.py,sha256=Mt9LX-Dy1Xro1a_Sy6nxQzCkP_-q7nK4xVnNm44v7UA,43872
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  masster/sample/lib.py,sha256=E-j9c3Wd8f9a-H8xj7CAOwlA8KcyXPoFyYm3c8r7LtI,33755
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  masster/sample/load.py,sha256=swjRBCoFGni9iPztHIKPVB5ru_xDMVryB_inPXdujTw,51819
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  masster/sample/parameters.py,sha256=Gg2KcuNbV_wZ_Wwv93QlM5J19ji0oSIvZLPV1NoBmq0,4456
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- masster/sample/plot.py,sha256=3_2SO88uTird4cSlrVAZofuIrxjQDIIAH2l0ESxddB8,86629
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- masster/sample/processing.py,sha256=uqa5QeXJSo3b6bg3Xl62vkaDxz09NLAXJekBFrPDe_Q,55924
28
+ masster/sample/plot.py,sha256=5qn2Cpl363f3hW1ZeI4BZV9_36VLx39PKQMrebJhfp4,104864
29
+ masster/sample/processing.py,sha256=qk-6_v424nwfaoVmdbHj-_lJiW7OkWS7SuQzQWNAFGI,55919
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  masster/sample/quant.py,sha256=tHNjvUFTdehKR31BXBZnVsBxMD9XJHgaltITOjr71uE,7562
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- masster/sample/sample.py,sha256=VhQik_ev1liRqGUtbZvV1NOjfFzgfZI1orfQT87gai4,20643
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+ masster/sample/sample.py,sha256=pw4fIE5gecdupZOOWFUiRCs0x-3qa3Nv7V_UdJ-CAsc,22202
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  masster/sample/sample5_schema.json,sha256=H5e2T6rHIDzul2kp_yP-ILUUWUpW08wP2pEQjMR0nSk,3977
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  masster/sample/save.py,sha256=pbiRoWEA2DnhDKmMJncjveNlBqizJLOVRm5cug4ZwyM,38658
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  masster/sample/sciex.py,sha256=vnbxsq_qnAQVuzcpziP1o3IC4kM5amGBcPmC2TAuDLw,46319
@@ -40,18 +40,18 @@ masster/sample/defaults/get_spectrum_def.py,sha256=o62p31PhGd-LiIkTOzKQhwPtnO2At
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  masster/sample/defaults/sample_def.py,sha256=keoXyMyrm_iLgbYqfIbqCpJ3XHBVlNwCNmb5iMQL0iY,14579
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  masster/study/__init__.py,sha256=55axdFuqRX4aXtJ8ocnhcLB32fNtmmJpCi58moO0r4g,237
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  masster/study/analysis.py,sha256=L-wXBnGZCLB5UUDrjIdOiMG9zdej3Tw_SftcEmmTukM,84264
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- masster/study/export.py,sha256=joFK9jip2UM4lVAvhkdKVeUdNdM4D8uP2WE49IaVJgw,60172
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- masster/study/h5.py,sha256=hLp3sd95MRMBwMsLDbC1SXsYKeIlIdUG6-lChTJxuHw,95367
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- masster/study/helpers.py,sha256=Y96XJsxo0IuuMh_u1asxJeSjjvR3PUp5RAXIACty8QM,190846
43
+ masster/study/export.py,sha256=c1HJdLAM6Ply0n8f0DjMk4mXd9lOYePr60UJTBksUho,60092
44
+ masster/study/h5.py,sha256=w4fjNmYPjvTUj0EMVK-_6I2-ZbI_6xHHcM8lXxo1pSw,97676
45
+ masster/study/helpers.py,sha256=fBZ6hDa_C8muqS4XWkE6KXtNQ-yEX4bkxnu34y1SZ5c,191933
46
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  masster/study/id.py,sha256=heKU309cUsNeFxbWYvqxVIAJLrR1H0YqMgLanLx9Do4,80091
47
- masster/study/load.py,sha256=7d11294YYEGrSKox3cwvetv2vqcstYT1SnyAhHH5V_Q,107706
48
- masster/study/merge.py,sha256=_-J29kYu65S9wE5bgxMdsmPcf_VupVxWmjGpqKWJDI0,169513
47
+ masster/study/load.py,sha256=BMjoUDkXNI6iU2tRE2eBRzxMrvW0gRyLepqYOWaMPXU,101192
48
+ masster/study/merge.py,sha256=nGDJk5S65pgXz1IFytfjKBS_h2YWqI4sqEMWTAHzRjM,169504
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49
  masster/study/parameters.py,sha256=bTvmcwX9INxzcrEAmTiFH8qeWVhwkvMTZjuP394pz5o,3279
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- masster/study/plot.py,sha256=LEIzoYiUyq1aswh-sw8S-ESvN2DaQKN5l22yLW8gZe8,107647
51
- masster/study/processing.py,sha256=8TB6olWoda5ytz7-kSqGXmniYVnMnUj7-J6Szcoc8Fg,58544
50
+ masster/study/plot.py,sha256=ftQAVgEYkZuKAVIlbTR5bUypF8DpMOxSXwOyYz_BsOQ,110610
51
+ masster/study/processing.py,sha256=5b8K4tP-Xu1-mhdf0om-m-g65Z9Uz3Dp4UBhuMLh0yU,58627
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  masster/study/save.py,sha256=47AP518epJJ9TjaGGyrLKsMsyjIk8_J4ka7bmsnRtFQ,9268
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53
  masster/study/study.py,sha256=gudugPJk3LOtZh-YsszSRCBDrBG78cexoG0CSM86EPs,38701
54
- masster/study/study5_schema.json,sha256=0IZxM9VVI0TUlx74BPzJDT44kySi6NZZ6iLR0j8bU_s,7736
54
+ masster/study/study5_schema.json,sha256=lTFePwY8bQngyBnNCP60-UP9tnZLGhFo3YtJgwHTWdo,7797
55
55
  masster/study/defaults/__init__.py,sha256=m3Z5KXGqsTdh7GjYzZoENERt39yRg0ceVRV1DeCt1P0,610
56
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  masster/study/defaults/align_def.py,sha256=Du0F592ej2einT8kOx8EUs610axSvur8_-6N19O-uJY,10209
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57
  masster/study/defaults/export_def.py,sha256=eXl3h4aoLX88XkHTpqahLd-QZ2gjUqrmjq8IJULXeWo,1203
@@ -67,8 +67,8 @@ masster/wizard/README.md,sha256=mL1A3YWJZOefpJ6D0-HqGLkVRmUlOpwyVFdvJBeeoZM,1414
67
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  masster/wizard/__init__.py,sha256=a2hcZnHASjfuw1lqZhZnvTR58rc33rRnoGAY_JfvGhI,683
68
68
  masster/wizard/example.py,sha256=xEZFTH9UZ8HKOm6s3JL8Js0Uw5ChnISWBHSZCL32vsM,7983
69
69
  masster/wizard/wizard.py,sha256=UobIGFZtp1s_9WJlpl6DQ2-pp7flPQ6dlYZJqYE92OM,38131
70
- masster-0.5.9.dist-info/METADATA,sha256=atBSD9cWS2CByNIoDwdlY3c3oZa_7CRvQmObin496hU,45113
71
- masster-0.5.9.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
72
- masster-0.5.9.dist-info/entry_points.txt,sha256=ZHguQ_vPmdbpqq2uGtmEOLJfgP-DQ1T0c07Lxh30wc8,58
73
- masster-0.5.9.dist-info/licenses/LICENSE,sha256=bx5iLIKjgAdYQ7sISn7DsfHRKkoCUm1154sJJKhgqnU,35184
74
- masster-0.5.9.dist-info/RECORD,,
70
+ masster-0.5.11.dist-info/METADATA,sha256=54_-tSRkHbi38SbxeXkzYMljofCkWi3ShR6Zkm8984w,45191
71
+ masster-0.5.11.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
72
+ masster-0.5.11.dist-info/entry_points.txt,sha256=ZHguQ_vPmdbpqq2uGtmEOLJfgP-DQ1T0c07Lxh30wc8,58
73
+ masster-0.5.11.dist-info/licenses/LICENSE,sha256=bx5iLIKjgAdYQ7sISn7DsfHRKkoCUm1154sJJKhgqnU,35184
74
+ masster-0.5.11.dist-info/RECORD,,