From 5da4cd551146719cdd4abb0e2846bd9dbfe8d7e1 Mon Sep 17 00:00:00 2001 From: Nathan Stender Date: Mon, 1 Jun 2026 17:16:52 -0400 Subject: [PATCH] fix: Report Peak of Interest data as calculated data in Stunner parser MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit PkOI columns were being consumed by peak extraction to prevent custom info leaking, but then discarded — the data never appeared in the output. The CALCULATED_DATA_LOOKUP already had entries for these fields but they didn't match the new "pkoi" column naming convention. - Remove PkOI consumption from _extract_peak_data (it's not a numbered peak) - Add alt_columns for new pkoi column names to existing Peak of Interest entries - Add two new entries following the "peak of interest" / "pkoi" pattern: Peak of Interest Mass Mean Diameter and Peak of Interest Rayleigh Ratio R - Add corresponding CalculatedDataConfig entries Co-Authored-By: Claude Opus 4.6 --- .../constants.py | 18 + ...unchained_labs_lunatic_stunner_calcdocs.py | 14 + ...nchained_labs_lunatic_stunner_structure.py | 6 - .../Unchained_Labs_Stunner_example02.json | 490 ++++++++++++++++-- .../Unchained_Labs_Stunner_example03.json | 248 ++++++++- 5 files changed, 701 insertions(+), 75 deletions(-) diff --git a/src/allotropy/parsers/unchained_labs_lunatic_stunner/constants.py b/src/allotropy/parsers/unchained_labs_lunatic_stunner/constants.py index 706ab50c5..30a87c646 100644 --- a/src/allotropy/parsers/unchained_labs_lunatic_stunner/constants.py +++ b/src/allotropy/parsers/unchained_labs_lunatic_stunner/constants.py @@ -128,6 +128,7 @@ }, { "column": "peak of interest mean dia (nm)", + "alt_columns": ["pkoi intensity mean dia. (nm)"], "name": "Peak of Interest Mean Diameter", "feature": "dynamic light scattering", "unit": "nm", @@ -140,18 +141,21 @@ }, { "column": "peak of interest est. mw (kda)", + "alt_columns": ["pkoi est. mw (kda)"], "name": "Peak of Interest Est. MW", "feature": "dynamic light scattering", "unit": "kDa", }, { "column": "peak of interest intensity (%)", + "alt_columns": ["pkoi intensity area (%)"], "name": "Peak of Interest Intensity", "feature": "dynamic light scattering", "unit": "%", }, { "column": "peak of interest mass (%)", + "alt_columns": ["pkoi mass area (%)"], "name": "Peak of Interest Mass", "feature": "dynamic light scattering", "unit": "%", @@ -162,6 +166,20 @@ "feature": "dynamic light scattering", "unit": UNITLESS, }, + { + "column": "peak of interest mass mean dia (nm)", + "alt_columns": ["pkoi mass mean dia. (nm)"], + "name": "Peak of Interest Mass Mean Diameter", + "feature": "dynamic light scattering", + "unit": "nm", + }, + { + "column": "peak of interest rayleigh ratio r (cm^-1)", + "alt_columns": ["pkoi rayleigh ratio r (1/km)"], + "name": "Peak of Interest Rayleigh Ratio R", + "feature": "dynamic light scattering", + "unit": UNITLESS, + }, { "column": "derived intensity (cps)", "name": "Derived intensity", diff --git a/src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_calcdocs.py b/src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_calcdocs.py index 32f227cfa..49db7e406 100644 --- a/src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_calcdocs.py +++ b/src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_calcdocs.py @@ -197,6 +197,20 @@ def create_calculated_data( view_data=detection_type_view, source_configs=(dynamic_light_scattering_conf,), ), + CalculatedDataConfig( + name="Peak of Interest Mass Mean Diameter", + value="peak of interest mass mean dia (nm)", + unit="nm", + view_data=detection_type_view, + source_configs=(dynamic_light_scattering_conf,), + ), + CalculatedDataConfig( + name="Peak of Interest Rayleigh Ratio R", + value="peak of interest rayleigh ratio r (cm^-1)", + unit=UNITLESS, + view_data=detection_type_view, + source_configs=(dynamic_light_scattering_conf,), + ), CalculatedDataConfig( name="Derived intensity (cps)", value="derived intensity (cps)", diff --git a/src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_structure.py b/src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_structure.py index b10e3f3c4..b687d52b9 100644 --- a/src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_structure.py +++ b/src/allotropy/parsers/unchained_labs_lunatic_stunner/unchained_labs_lunatic_stunner_structure.py @@ -115,12 +115,6 @@ def _extract_peak_data(well_plate_data: SeriesData) -> list[dict[str, Any]]: if peak_info := _extract_peak_info(well_plate_data, prefix, str(peak_num)): peak_data.append(peak_info) - # Read "peak of interest" / "pkoi" columns to prevent them from leaking - # into custom_info, but don't add as a separate peak entry since it - # duplicates one of the numbered peaks. - poi_prefix = "pkoi" if uses_new_format else "peak of interest" - _extract_peak_info(well_plate_data, poi_prefix, "OI") - return peak_data diff --git a/tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example02.json b/tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example02.json index f07a35ff9..30499e254 100644 --- a/tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example02.json +++ b/tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example02.json @@ -643,13 +643,397 @@ ] } }, + { + "calculated data name": "Peak of Interest Mean Diameter", + "calculated result": { + "value": -0.0, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_47", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_0", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mean Diameter", + "calculated result": { + "value": 12.5, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_48", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_1", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mean Diameter", + "calculated result": { + "value": 13.2, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_49", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_3", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mean Diameter", + "calculated result": { + "value": 14.1, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_50", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_5", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Est. MW", + "calculated result": { + "value": -0.0, + "unit": "kDa" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_51", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_0", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Est. MW", + "calculated result": { + "value": 195.0, + "unit": "kDa" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_52", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_1", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Est. MW", + "calculated result": { + "value": 210.0, + "unit": "kDa" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_53", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_3", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Est. MW", + "calculated result": { + "value": 225.0, + "unit": "kDa" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_54", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_5", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Intensity", + "calculated result": { + "value": -0.0, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_55", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_0", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Intensity", + "calculated result": { + "value": 100.0, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_56", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_1", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Intensity", + "calculated result": { + "value": 82.5, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_57", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_3", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Intensity", + "calculated result": { + "value": 65.0, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_58", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_5", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass", + "calculated result": { + "value": -0.0, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_59", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_0", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass", + "calculated result": { + "value": 100.0, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_60", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_1", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass", + "calculated result": { + "value": 98.7, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_61", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_3", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass", + "calculated result": { + "value": 92.1, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_62", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_5", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass Mean Diameter", + "calculated result": { + "value": -0.0, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_63", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_0", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass Mean Diameter", + "calculated result": { + "value": 12.1, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_64", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_1", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass Mean Diameter", + "calculated result": { + "value": 12.8, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_65", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_3", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass Mean Diameter", + "calculated result": { + "value": 13.5, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_66", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_5", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Rayleigh Ratio R", + "calculated result": { + "value": -0.0, + "unit": "(unitless)" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_67", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_0", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Rayleigh Ratio R", + "calculated result": { + "value": 0.000312, + "unit": "(unitless)" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_68", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_1", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Rayleigh Ratio R", + "calculated result": { + "value": 0.000289, + "unit": "(unitless)" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_69", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_3", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Rayleigh Ratio R", + "calculated result": { + "value": 0.000198, + "unit": "(unitless)" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_70", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_5", + "data source feature": "dynamic light scattering" + } + ] + } + }, { "calculated data name": "Derived intensity (cps)", "calculated result": { "value": -0.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_47", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_71", "data source aggregate document": { "data source document": [ { @@ -665,7 +1049,7 @@ "value": 8500000.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_48", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_72", "data source aggregate document": { "data source document": [ { @@ -681,7 +1065,7 @@ "value": 12000000.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_49", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_73", "data source aggregate document": { "data source document": [ { @@ -697,7 +1081,7 @@ "value": 15000000.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_50", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_74", "data source aggregate document": { "data source document": [ { @@ -713,7 +1097,7 @@ "value": -0.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_51", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_75", "data source aggregate document": { "data source document": [ { @@ -729,7 +1113,7 @@ "value": 0.000245, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_52", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_76", "data source aggregate document": { "data source document": [ { @@ -745,7 +1129,7 @@ "value": 0.000341, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_53", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_77", "data source aggregate document": { "data source document": [ { @@ -761,7 +1145,7 @@ "value": 0.000425, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_54", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_78", "data source aggregate document": { "data source document": [ { @@ -777,7 +1161,7 @@ "value": -0.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_55", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_79", "calculation description": "y = NaNx + NaN", "data source aggregate document": { "data source document": [ @@ -794,7 +1178,7 @@ "value": 0.98, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_56", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_80", "calculation description": "y = -0.052x + 11.8", "data source aggregate document": { "data source document": [ @@ -811,7 +1195,7 @@ "value": 0.95, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_57", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_81", "calculation description": "y = -0.038x + 12.1", "data source aggregate document": { "data source document": [ @@ -828,7 +1212,7 @@ "value": -0.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_58", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_82", "calculation description": "y = NaNx + NaN", "data source aggregate document": { "data source document": [ @@ -845,7 +1229,7 @@ "value": -0.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_59", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_83", "calculation description": "y = NaNx + NaN", "data source aggregate document": { "data source document": [ @@ -862,7 +1246,7 @@ "value": 0.97, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_60", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_84", "calculation description": "y = -1.05e-04x + 11.8", "data source aggregate document": { "data source document": [ @@ -879,7 +1263,7 @@ "value": 0.93, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_61", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_85", "calculation description": "y = -8.2e-05x + 12.1", "data source aggregate document": { "data source document": [ @@ -896,7 +1280,7 @@ "value": -0.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_62", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_86", "calculation description": "y = NaNx + NaN", "data source aggregate document": { "data source document": [ @@ -913,7 +1297,7 @@ "value": 0.89, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_63", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_87", "data source aggregate document": { "data source document": [ { @@ -929,7 +1313,7 @@ "value": 0.89, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_64", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_88", "data source aggregate document": { "data source document": [ { @@ -945,7 +1329,7 @@ "value": 0.89, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_65", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_89", "data source aggregate document": { "data source document": [ { @@ -961,7 +1345,7 @@ "value": 0.89, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_66", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_90", "data source aggregate document": { "data source document": [ { @@ -977,7 +1361,7 @@ "value": 1.002, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_67", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_91", "data source aggregate document": { "data source document": [ { @@ -993,7 +1377,7 @@ "value": 1.002, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_68", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_92", "data source aggregate document": { "data source document": [ { @@ -1009,7 +1393,7 @@ "value": 1.002, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_69", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_93", "data source aggregate document": { "data source document": [ { @@ -1025,7 +1409,7 @@ "value": 1.002, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_70", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_94", "data source aggregate document": { "data source document": [ { @@ -1041,7 +1425,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_71", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_95", "data source aggregate document": { "data source document": [ { @@ -1057,7 +1441,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_72", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_96", "data source aggregate document": { "data source document": [ { @@ -1073,7 +1457,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_73", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_97", "data source aggregate document": { "data source document": [ { @@ -1089,7 +1473,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_74", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_98", "data source aggregate document": { "data source document": [ { @@ -1105,7 +1489,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_75", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_99", "data source aggregate document": { "data source document": [ { @@ -1121,7 +1505,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_76", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_100", "data source aggregate document": { "data source document": [ { @@ -1137,7 +1521,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_77", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_101", "data source aggregate document": { "data source document": [ { @@ -1153,7 +1537,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_78", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_102", "data source aggregate document": { "data source document": [ { @@ -1169,7 +1553,7 @@ "value": -0.0, "unit": "nm" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_79", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_103", "data source aggregate document": { "data source document": [ { @@ -1185,7 +1569,7 @@ "value": 11.8, "unit": "nm" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_80", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_104", "data source aggregate document": { "data source document": [ { @@ -1201,7 +1585,7 @@ "value": 12.1, "unit": "nm" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_81", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_105", "data source aggregate document": { "data source document": [ { @@ -1217,7 +1601,7 @@ "value": -0.0, "unit": "nm" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_82", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_106", "data source aggregate document": { "data source document": [ { @@ -1233,7 +1617,7 @@ "value": -0.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_83", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_107", "data source aggregate document": { "data source document": [ { @@ -1249,7 +1633,7 @@ "value": 1.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_84", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_108", "data source aggregate document": { "data source document": [ { @@ -1265,7 +1649,7 @@ "value": 2.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_85", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_109", "data source aggregate document": { "data source document": [ { @@ -1281,7 +1665,7 @@ "value": 3.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_86", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_110", "data source aggregate document": { "data source document": [ { @@ -1297,7 +1681,7 @@ "ASM file identifier": "Unchained_Labs_Stunner_example02.json", "data system instance identifier": "N/A", "ASM converter name": "allotropy_unchained_labs_lunatic_&_stunner", - "ASM converter version": "0.1.130", + "ASM converter version": "0.1.131", "UNC path": "tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example02.xlsx", "file name": "Unchained_Labs_Stunner_example02.xlsx", "software name": "Lunatic and Stunner Analysis", @@ -1394,6 +1778,30 @@ "error": "N/A", "error feature": "Diffusion coefficient" }, + { + "error": "N/A", + "error feature": "Peak of Interest Mean Diameter" + }, + { + "error": "N/A", + "error feature": "Peak of Interest Est. MW" + }, + { + "error": "N/A", + "error feature": "Peak of Interest Intensity" + }, + { + "error": "N/A", + "error feature": "Peak of Interest Mass" + }, + { + "error": "N/A", + "error feature": "Peak of Interest Mass Mean Diameter" + }, + { + "error": "N/A", + "error feature": "Peak of Interest Rayleigh Ratio R" + }, { "error": "N/A", "error feature": "Derived intensity" diff --git a/tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example03.json b/tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example03.json index 4d0aa80d5..78fc94b85 100644 --- a/tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example03.json +++ b/tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example03.json @@ -403,13 +403,205 @@ ] } }, + { + "calculated data name": "Peak of Interest Mean Diameter", + "calculated result": { + "value": 535.8, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_31", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_2", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mean Diameter", + "calculated result": { + "value": 22.0, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_32", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_4", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Est. MW", + "calculated result": { + "value": 2130000.0, + "unit": "kDa" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_33", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_2", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Est. MW", + "calculated result": { + "value": 778.0, + "unit": "kDa" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_34", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_4", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Intensity", + "calculated result": { + "value": 100.0, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_35", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_2", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Intensity", + "calculated result": { + "value": 7.0, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_36", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_4", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass", + "calculated result": { + "value": 100.0, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_37", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_2", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass", + "calculated result": { + "value": 93.4, + "unit": "%" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_38", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_4", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass Mean Diameter", + "calculated result": { + "value": 522.8, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_39", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_2", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Mass Mean Diameter", + "calculated result": { + "value": 20.7, + "unit": "nm" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_40", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_4", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Rayleigh Ratio R", + "calculated result": { + "value": 0.281, + "unit": "(unitless)" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_41", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_2", + "data source feature": "dynamic light scattering" + } + ] + } + }, + { + "calculated data name": "Peak of Interest Rayleigh Ratio R", + "calculated result": { + "value": 0.16, + "unit": "(unitless)" + }, + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_42", + "data source aggregate document": { + "data source document": [ + { + "data source identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_4", + "data source feature": "dynamic light scattering" + } + ] + } + }, { "calculated data name": "Rayleigh ratio R", "calculated result": { "value": 0.258, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_31", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_43", "data source aggregate document": { "data source document": [ { @@ -425,7 +617,7 @@ "value": 0.281, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_32", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_44", "data source aggregate document": { "data source document": [ { @@ -441,7 +633,7 @@ "value": 2.3, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_33", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_45", "data source aggregate document": { "data source document": [ { @@ -457,7 +649,7 @@ "value": 0.759, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_34", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_46", "data source aggregate document": { "data source document": [ { @@ -473,7 +665,7 @@ "value": 0.759, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_35", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_47", "data source aggregate document": { "data source document": [ { @@ -489,7 +681,7 @@ "value": 0.759, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_36", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_48", "data source aggregate document": { "data source document": [ { @@ -505,7 +697,7 @@ "value": 0.92, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_37", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_49", "data source aggregate document": { "data source document": [ { @@ -521,7 +713,7 @@ "value": 0.92, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_38", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_50", "data source aggregate document": { "data source document": [ { @@ -537,7 +729,7 @@ "value": 0.92, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_39", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_51", "data source aggregate document": { "data source document": [ { @@ -553,7 +745,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_40", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_52", "data source aggregate document": { "data source document": [ { @@ -569,7 +761,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_41", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_53", "data source aggregate document": { "data source document": [ { @@ -585,7 +777,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_42", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_54", "data source aggregate document": { "data source document": [ { @@ -601,7 +793,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_43", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_55", "data source aggregate document": { "data source document": [ { @@ -617,7 +809,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_44", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_56", "data source aggregate document": { "data source document": [ { @@ -633,7 +825,7 @@ "value": 1.334, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_45", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_57", "data source aggregate document": { "data source document": [ { @@ -649,7 +841,7 @@ "value": 0.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_46", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_58", "data source aggregate document": { "data source document": [ { @@ -665,7 +857,7 @@ "value": 1.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_47", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_59", "data source aggregate document": { "data source document": [ { @@ -681,7 +873,7 @@ "value": 2.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_48", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_60", "data source aggregate document": { "data source document": [ { @@ -697,7 +889,7 @@ "value": 1.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_49", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_61", "data source aggregate document": { "data source document": [ { @@ -713,7 +905,7 @@ "value": 1.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_50", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_62", "data source aggregate document": { "data source document": [ { @@ -729,7 +921,7 @@ "value": 1.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_51", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_63", "data source aggregate document": { "data source document": [ { @@ -745,7 +937,7 @@ "value": 142.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_52", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_64", "data source aggregate document": { "data source document": [ { @@ -761,7 +953,7 @@ "value": 142.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_53", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_65", "data source aggregate document": { "data source document": [ { @@ -777,7 +969,7 @@ "value": 142.0, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_54", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_66", "data source aggregate document": { "data source document": [ { @@ -793,7 +985,7 @@ "value": 0.025, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_55", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_67", "data source aggregate document": { "data source document": [ { @@ -809,7 +1001,7 @@ "value": 0.068, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_56", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_68", "data source aggregate document": { "data source document": [ { @@ -825,7 +1017,7 @@ "value": 0.798, "unit": "(unitless)" }, - "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_57", + "calculated data identifier": "UNCHAINED_LABS_LUNATIC_TEST_ID_69", "data source aggregate document": { "data source document": [ { @@ -841,7 +1033,7 @@ "ASM file identifier": "Unchained_Labs_Stunner_example03.json", "data system instance identifier": "N/A", "ASM converter name": "allotropy_unchained_labs_lunatic_&_stunner", - "ASM converter version": "0.1.130", + "ASM converter version": "0.1.131", "UNC path": "tests/parsers/unchained_labs_lunatic_stunner/testdata/Unchained_Labs_Stunner_example03.xlsx", "file name": "Unchained_Labs_Stunner_example03.xlsx", "software name": "Lunatic and Stunner Analysis"