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

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Files changed (55) hide show
  1. masster/__init__.py +27 -27
  2. masster/_version.py +17 -17
  3. masster/chromatogram.py +497 -503
  4. masster/data/examples/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.featureXML +199787 -0
  5. masster/data/examples/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.sample5 +0 -0
  6. masster/logger.py +318 -244
  7. masster/sample/__init__.py +9 -9
  8. masster/sample/defaults/__init__.py +15 -15
  9. masster/sample/defaults/find_adducts_def.py +325 -325
  10. masster/sample/defaults/find_features_def.py +366 -366
  11. masster/sample/defaults/find_ms2_def.py +285 -285
  12. masster/sample/defaults/get_spectrum_def.py +314 -318
  13. masster/sample/defaults/sample_def.py +374 -378
  14. masster/sample/h5.py +1321 -1297
  15. masster/sample/helpers.py +833 -364
  16. masster/sample/lib.py +762 -0
  17. masster/sample/load.py +1220 -1187
  18. masster/sample/parameters.py +131 -131
  19. masster/sample/plot.py +1610 -1622
  20. masster/sample/processing.py +1402 -1416
  21. masster/sample/quant.py +209 -0
  22. masster/sample/sample.py +391 -387
  23. masster/sample/sample5_schema.json +181 -181
  24. masster/sample/save.py +737 -719
  25. masster/sample/sciex.py +1213 -0
  26. masster/spectrum.py +1287 -1319
  27. masster/study/__init__.py +9 -9
  28. masster/study/defaults/__init__.py +21 -19
  29. masster/study/defaults/align_def.py +267 -267
  30. masster/study/defaults/export_def.py +41 -40
  31. masster/study/defaults/fill_chrom_def.py +264 -264
  32. masster/study/defaults/fill_def.py +260 -0
  33. masster/study/defaults/find_consensus_def.py +256 -256
  34. masster/study/defaults/find_ms2_def.py +163 -163
  35. masster/study/defaults/integrate_chrom_def.py +225 -225
  36. masster/study/defaults/integrate_def.py +221 -0
  37. masster/study/defaults/merge_def.py +256 -0
  38. masster/study/defaults/study_def.py +272 -269
  39. masster/study/export.py +674 -287
  40. masster/study/h5.py +1398 -886
  41. masster/study/helpers.py +1650 -433
  42. masster/study/helpers_optimized.py +317 -0
  43. masster/study/load.py +1201 -1078
  44. masster/study/parameters.py +99 -99
  45. masster/study/plot.py +632 -645
  46. masster/study/processing.py +1057 -1046
  47. masster/study/save.py +149 -134
  48. masster/study/study.py +606 -522
  49. masster/study/study5_schema.json +247 -241
  50. {masster-0.2.4.dist-info → masster-0.3.0.dist-info}/METADATA +15 -10
  51. masster-0.3.0.dist-info/RECORD +59 -0
  52. {masster-0.2.4.dist-info → masster-0.3.0.dist-info}/licenses/LICENSE +661 -661
  53. masster-0.2.4.dist-info/RECORD +0 -50
  54. {masster-0.2.4.dist-info → masster-0.3.0.dist-info}/WHEEL +0 -0
  55. {masster-0.2.4.dist-info → masster-0.3.0.dist-info}/entry_points.txt +0 -0
masster/sample/sample5_schema.json CHANGED
@@ -1,181 +1,181 @@
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- {
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- "features_df": {
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- "columns": {
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- "feature_uid": {
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- "dtype": "pl.Int64"
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- "feature_id": {
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- "dtype": "pl.Utf8"
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- "mz": {
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- "dtype": "pl.Float64"
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- "rt": {
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- "dtype": "pl.Float64"
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- "rt_original": {
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- "rt_delta": {
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- "mz_start": {
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- "mz_end": {
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- "dtype": "pl.Float64"
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- "inty": {
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- "dtype": "pl.Float64"
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- },
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- "quality": {
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- "dtype": "pl.Float64"
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- "charge": {
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- "dtype": "pl.Int32"
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- "iso": {
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- "dtype": "pl.Int64"
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- "iso_of": {
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- "dtype": "pl.Int64"
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- "adduct_group": {
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- "dtype": "pl.Int64"
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- },
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- "adduct": {
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- "dtype": "pl.Utf8"
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- "adduct_mass": {
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- "dtype": "pl.Float64"
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- },
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- "chrom": {
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- "dtype": "pl.Object"
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- },
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- "chrom_coherence": {
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- "dtype": "pl.Float64"
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- "chrom_prominence": {
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- "chrom_prominence_scaled": {
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- },
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- "chrom_height_scaled": {
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- "ms2_scans": {
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- "ms2_specs": {
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- "generated_date": "2025-08-03",
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- "ms1_df": {
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- "rt": {
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- "scan_uid": {
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- "scans_df": {
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- "columns": {
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- "dtype": "pl.Int64"
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- "cycle": {
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- "dtype": "pl.Int64"
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- },
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- "ms_level": {
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- "rt": {
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- "inty_tot": {
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- "prec_mz_max": {
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- "prec_inty": {
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- "energy": {
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- "dtype": "pl.Float64"
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- },
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- "feature_uid": {
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- "dtype": "pl.Int64"
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- "ms2_n": {
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- "time_cycle": {
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- "time_ms1_to_ms1": {
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- "time_ms1_to_ms2": {
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- "time_ms2_to_ms2": {
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- "time_ms2_to_ms1": {
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- },
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- "schema_version": "1.0"
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- }
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+ {
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+ "features_df": {
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+ "columns": {
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+ "feature_id": {
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+ "adduct_group": {
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+ "adduct": {
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+ "adduct_mass": {
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+ "chrom": {
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+ "chrom_coherence": {
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+ "chrom_prominence": {
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+ "chrom_prominence_scaled": {
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+ "chrom_height_scaled": {
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+ "ms2_scans": {
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+ "ms1_df": {
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