diff --git a/src/allotropy/calcdocs/msd_workbench/extractor.py b/src/allotropy/calcdocs/msd_workbench/extractor.py index 21e5ae80b2..241b1d48c6 100644 --- a/src/allotropy/calcdocs/msd_workbench/extractor.py +++ b/src/allotropy/calcdocs/msd_workbench/extractor.py @@ -39,5 +39,6 @@ def to_element( "percent_recovery_mean": calc_data_structure.percent_recovery_mean, "calc_concentration": calc_data_structure.calc_concentration, "calc_conc_mean": calc_data_structure.calc_conc_mean, + "calc_conc_cv": calc_data_structure.calc_conc_cv, }, ) diff --git a/src/allotropy/parsers/msd_workbench/calculdated_data_structure.py b/src/allotropy/parsers/msd_workbench/calculdated_data_structure.py index 9d12355b26..bf6fe851c4 100644 --- a/src/allotropy/parsers/msd_workbench/calculdated_data_structure.py +++ b/src/allotropy/parsers/msd_workbench/calculdated_data_structure.py @@ -17,3 +17,4 @@ class CalculatedDataMeasurementStructure: percent_recovery_mean: float | None calc_concentration: float | None calc_conc_mean: float | None + calc_conc_cv: float | None diff --git a/src/allotropy/parsers/msd_workbench/msd_workbench_calculated_data_mapping.py b/src/allotropy/parsers/msd_workbench/msd_workbench_calculated_data_mapping.py index 593301a333..8317cbd73e 100644 --- a/src/allotropy/parsers/msd_workbench/msd_workbench_calculated_data_mapping.py +++ b/src/allotropy/parsers/msd_workbench/msd_workbench_calculated_data_mapping.py @@ -44,6 +44,7 @@ class CalculatedDataColumns(Enum): PERCENT_RECOVERY_MEAN = "% Recovery Mean" CALC_CONCENTRATION = "Calc. Concentration" CALC_CONC_MEAN = "Calc. Conc. Mean" + CALC_CONC_CV = "Calc. Conc. CV" def create_calculated_data_groups( @@ -84,6 +85,9 @@ def create_calculated_data_groups( calc_conc_mean=row_series.get( float, CalculatedDataColumns.CALC_CONC_MEAN.value ), + calc_conc_cv=row_series.get( + float, CalculatedDataColumns.CALC_CONC_CV.value + ), ) ) # we do not need additional data for the calculated data documents @@ -156,6 +160,12 @@ def create_calculated_data_groups( view_data=assay_view, source_configs=(calc_concentration_config,), ) + calc_conc_cv_config = CalculatedDataConfig( + name=CalculatedDataColumns.CALC_CONC_CV.value, + value="calc_conc_cv", + view_data=assay_view, + source_configs=(calc_concentration_config,), + ) configs = CalcDocsConfig( [ mean_config, @@ -167,6 +177,7 @@ def create_calculated_data_groups( percent_recovery_mean_config, calc_concentration_config, calc_conc_mean_config, + calc_conc_cv_config, ] ) calc_docs = [ diff --git a/src/allotropy/parsers/msd_workbench/msd_workbench_reader.py b/src/allotropy/parsers/msd_workbench/msd_workbench_reader.py index e770ddb0a6..178267e819 100644 --- a/src/allotropy/parsers/msd_workbench/msd_workbench_reader.py +++ b/src/allotropy/parsers/msd_workbench/msd_workbench_reader.py @@ -18,18 +18,58 @@ def __init__(self, named_file_contents: NamedFileContents) -> None: sheet_name="Workbench data", engine="openpyxl", ) + data = data.where(pd.notna(data), None) + data.index = pd.Index(data.index.to_series().ffill()) + data.index = data.index.astype(str).str.strip() + data.columns = data.columns.astype(str).str.strip() + first_row = str(data.iloc[0].index[0]) + if "Plate" not in first_row: + msg = "Plate ID not found in the first row of the data" + raise AllotropeConversionError(msg) + self.well_plate_id = first_row.split("_")[-1].strip() + # Set the first row as the header + data.columns = pd.Index(data.iloc[0]) + data = data[1:].reset_index(drop=True) else: - data = read_csv(named_file_contents.contents) - data = data.where(pd.notna(data), None) - data.index = pd.Index(data.index.to_series().ffill()) - data.index = data.index.astype(str).str.strip() - data.columns = data.columns.astype(str).str.strip() - first_row = str(data.iloc[0].index[0]) - if "Plate" not in first_row: - msg = "Plate ID not found in the first row of the data" - raise AllotropeConversionError(msg) - self.well_plate_id = first_row.split("_")[-1].strip() - # Set the first row as the header - data.columns = pd.Index(data.iloc[0]) - data = data[1:].reset_index(drop=True) + # First, peek at the first line to check format + named_file_contents.contents.seek(0) + first_line = named_file_contents.contents.readline() + if isinstance(first_line, bytes): + first_line = first_line.decode("utf-8") + named_file_contents.contents.seek(0) + + # Check if first line has commas (old format) or not (new format) + if "," in first_line: + # Old format: Plate_ID,,,,,,,, + data = read_csv(named_file_contents.contents) + data = data.where(pd.notna(data), None) + data.index = pd.Index(data.index.to_series().ffill()) + data.index = data.index.astype(str).str.strip() + data.columns = data.columns.astype(str).str.strip() + first_row = str(data.iloc[0].index[0]) + if "Plate" not in first_row: + msg = "Plate ID not found in the first row of the data" + raise AllotropeConversionError(msg) + self.well_plate_id = first_row.split("_")[-1].strip() + # Set the first row as the header + data.columns = pd.Index(data.iloc[0]) + data = data[1:].reset_index(drop=True) + else: + # New format: Plate_ID (no commas on first line) + # Extract plate ID from first line + plate_id_line = first_line.strip() + if "Plate" not in plate_id_line: + msg = "Plate ID not found in the first row of the data" + raise AllotropeConversionError(msg) + self.well_plate_id = plate_id_line.split("_")[-1].strip() + + # Now read the CSV starting from the second line (which has headers) + named_file_contents.contents.seek(0) + # Skip the first line + named_file_contents.contents.readline() + # Read rest of file with second line as header + data = read_csv(named_file_contents.contents) + data = data.where(pd.notna(data), None) + data.columns = data.columns.astype(str).str.strip() + self.plate_data = data diff --git a/src/allotropy/parsers/msd_workbench/msd_workbench_structure.py b/src/allotropy/parsers/msd_workbench/msd_workbench_structure.py index b94af76857..7a3e5fc9de 100644 --- a/src/allotropy/parsers/msd_workbench/msd_workbench_structure.py +++ b/src/allotropy/parsers/msd_workbench/msd_workbench_structure.py @@ -84,6 +84,11 @@ def map_measurement(row: SeriesData) -> Measurement: "detection range": row.get(str, "Detection Range"), "assay identifier": row.get(str, "Assay"), } + # Try both "Dilution Factor" and "Dilution" for backwards compatibility + dilution_value = row.get(int, "Dilution Factor") + if dilution_value is None: + dilution_value = row.get(int, "Dilution") + return Measurement( type_=MeasurementType.LUMINESCENCE, identifier=random_uuid_str(), @@ -99,7 +104,7 @@ def map_measurement(row: SeriesData) -> Measurement: row[str, "Sample"][0].lower() ), sample_custom_info={ - "dilution factor setting": row.get(int, "Dilution Factor"), + "dilution factor setting": dilution_value, }, measurement_custom_info={ **custom_info, diff --git a/tests/parsers/msd_workbench/testdata/msd_workbench_test_2.csv b/tests/parsers/msd_workbench/testdata/msd_workbench_test_2.csv new file mode 100644 index 0000000000..96e931b94e --- /dev/null +++ b/tests/parsers/msd_workbench/testdata/msd_workbench_test_2.csv @@ -0,0 +1,50 @@ +Plate_TEST001 +Sample,Assay,Well,Spot,Dilution,Concentration,Signal,Adjusted Signal,Mean,Adj. Sig. Mean,CV,% Recovery,% Recovery Mean,Calc. Concentration,Calc. Conc. Mean,Calc. Conc. CV +S001,Test Assay 1.0,A01,1,,100.0,1000.0,1000.0,1010.0,1010.0,1.5,102.5,101.0,102.0,101.0,1.2 +S001,Test Assay 1.0,A02,1,,100.0,1020.0,1020.0,1010.0,1010.0,1.5,99.5,101.0,100.0,101.0,1.2 +U001,Test Assay 1.0,A03,1,1.0,,2000.0,2000.0,2010.0,2010.0,0.8,,,200.0,201.0,0.6 +U001,Test Assay 1.0,A04,1,1.0,,2020.0,2020.0,2010.0,2010.0,0.8,,,202.0,201.0,0.6 +U009,Test Assay 1.0,A05,1,1.0,,3000.0,3000.0,3010.0,3010.0,1.2,,,300.0,301.0,1.0 +U009,Test Assay 1.0,A06,1,1.0,,3020.0,3020.0,3010.0,3010.0,1.2,,,302.0,301.0,1.0 +U017,Test Assay 1.0,A07,1,1.0,,4000.0,4000.0,4010.0,4010.0,0.5,,,400.0,401.0,0.4 +U017,Test Assay 1.0,A08,1,1.0,,4020.0,4020.0,4010.0,4010.0,0.5,,,402.0,401.0,0.4 +S002,Test Assay 1.0,B01,1,,50.0,500.0,500.0,510.0,510.0,1.8,99.0,98.5,49.5,49.0,1.5 +S002,Test Assay 1.0,B02,1,,50.0,520.0,520.0,510.0,510.0,1.8,98.0,98.5,48.5,49.0,1.5 +U002,Test Assay 1.0,B03,1,1.0,,1500.0,1500.0,1510.0,1510.0,1.0,,,150.0,151.0,0.9 +U002,Test Assay 1.0,B04,1,1.0,,1520.0,1520.0,1510.0,1510.0,1.0,,,152.0,151.0,0.9 +U010,Test Assay 1.0,B05,1,1.0,,2500.0,2500.0,2510.0,2510.0,0.6,,,250.0,251.0,0.5 +U010,Test Assay 1.0,B06,1,1.0,,2520.0,2520.0,2510.0,2510.0,0.6,,,252.0,251.0,0.5 +U018,Test Assay 1.0,B07,1,1.0,,3500.0,3500.0,3510.0,3510.0,0.4,,,350.0,351.0,0.3 +U018,Test Assay 1.0,B08,1,1.0,,3520.0,3520.0,3510.0,3510.0,0.4,,,352.0,351.0,0.3 +S003,Test Assay 1.0,C01,1,,25.0,250.0,250.0,255.0,255.0,0.1,98.0,98.5,24.5,24.7,0.1 +S003,Test Assay 1.0,C02,1,,25.0,260.0,260.0,255.0,255.0,0.1,99.0,98.5,24.9,24.7,0.1 +U003,Test Assay 1.0,C03,1,1.0,,1000.0,1000.0,1010.0,1010.0,0.7,,,100.0,101.0,0.6 +U003,Test Assay 1.0,C04,1,1.0,,1020.0,1020.0,1010.0,1010.0,0.7,,,102.0,101.0,0.6 +U011,Test Assay 1.0,C05,1,1.0,,2000.0,2000.0,2010.0,2010.0,0.9,,,200.0,201.0,0.8 +U011,Test Assay 1.0,C06,1,1.0,,2020.0,2020.0,2010.0,2010.0,0.9,,,202.0,201.0,0.8 +U019,Test Assay 1.0,C07,1,1.0,,3000.0,3000.0,3010.0,3010.0,0.2,,,300.0,301.0,0.2 +U019,Test Assay 1.0,C08,1,1.0,,3020.0,3020.0,3010.0,3010.0,0.2,,,302.0,301.0,0.2 +S004,Test Assay 1.0,D01,1,,12.5,125.0,125.0,130.0,130.0,2.5,103.0,100.5,12.9,12.6,3.0 +S004,Test Assay 1.0,D02,1,,12.5,135.0,135.0,130.0,130.0,2.5,98.0,100.5,12.3,12.6,3.0 +U004,Test Assay 1.0,D03,1,1.0,,500.0,500.0,510.0,510.0,0.3,,,50.0,51.0,0.2 +U004,Test Assay 1.0,D04,1,1.0,,520.0,520.0,510.0,510.0,0.3,,,52.0,51.0,0.2 +U012,Test Assay 1.0,D05,1,1.0,,1500.0,1500.0,1510.0,1510.0,1.3,,,150.0,151.0,1.2 +U012,Test Assay 1.0,D06,1,1.0,,1520.0,1520.0,1510.0,1510.0,1.3,,,152.0,151.0,1.2 +U020,Test Assay 1.0,D07,1,1.0,,2500.0,2500.0,2510.0,2510.0,1.6,,,250.0,251.0,2.5 +U020,Test Assay 1.0,D08,1,1.0,,2520.0,2520.0,2510.0,2510.0,1.6,,,252.0,251.0,2.5 +S005,Test Assay 1.0,E01,1,,6.25,62.5,62.5,65.0,65.0,2.2,98.5,102.0,6.15,6.35,4.5 +S005,Test Assay 1.0,E02,1,,6.25,67.5,67.5,65.0,65.0,2.2,105.5,102.0,6.55,6.35,4.5 +U005,Test Assay 1.0,E03,1,1.0,,250.0,250.0,255.0,255.0,0.2,,,25.0,25.5,0.1 +U005,Test Assay 1.0,E04,1,1.0,,260.0,260.0,255.0,255.0,0.2,,,26.0,25.5,0.1 +S006,Test Assay 1.0,F01,1,,3.125,31.25,31.25,32.5,32.5,1.0,103.5,101.0,3.24,3.16,2.8 +S006,Test Assay 1.0,F02,1,,3.125,33.75,33.75,32.5,32.5,1.0,98.5,101.0,3.08,3.16,2.8 +U006,Test Assay 1.0,F03,1,1.0,,125.0,125.0,127.5,127.5,0.05,,,12.5,12.75,0.04 +U006,Test Assay 1.0,F04,1,1.0,,130.0,130.0,127.5,127.5,0.05,,,13.0,12.75,0.04 +S007,Test Assay 1.0,G01,1,,1.5625,15.625,15.625,16.25,16.25,4.2,130.0,109.0,2.03,1.88,20.0 +S007,Test Assay 1.0,G02,1,,1.5625,16.875,16.875,16.25,16.25,4.2,88.0,109.0,1.73,1.88,20.0 +U007,Test Assay 1.0,G03,1,1.0,,62.5,62.5,65.0,65.0,0.2,,,6.25,6.5,0.3 +U007,Test Assay 1.0,G04,1,1.0,,67.5,67.5,65.0,65.0,0.2,,,6.75,6.5,0.3 +S008,Test Assay 1.0,H01,1,,0.0,7.8,7.8,8.1,8.1,2.0,,NaN,NaN,NaN,NaN +S008,Test Assay 1.0,H02,1,,0.0,8.4,8.4,8.1,8.1,2.0,,NaN,NaN,NaN,NaN +U008,Test Assay 1.0,H03,1,1.0,,31.25,31.25,32.5,32.5,1.5,,,3.125,3.25,2.5 +U008,Test Assay 1.0,H04,1,1.0,,33.75,33.75,32.5,32.5,1.5,,,3.375,3.25,2.5 diff --git a/tests/parsers/msd_workbench/testdata/msd_workbench_test_2.json b/tests/parsers/msd_workbench/testdata/msd_workbench_test_2.json new file mode 100644 index 0000000000..851d9de975 --- /dev/null +++ b/tests/parsers/msd_workbench/testdata/msd_workbench_test_2.json @@ -0,0 +1,5428 @@ +{ + "$asm.manifest": "http://purl.allotrope.org/manifests/plate-reader/REC/2024/06/plate-reader.manifest", + "plate reader aggregate document": { + "plate reader document": [ + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "luminescence detector", + "detection type": "luminescence" + } + ] + }, + "measurement identifier": "MSD_WORKBENCH_TEST_ID_0", + "sample document": { + "sample identifier": "S001_A01", + "location identifier": "1", + "sample role type": "standard sample role", + "well location identifier": "A01", + "well plate identifier": "TEST001", + "mass concentration": { + "value": 100.0, + "unit": "pg/mL" + } + }, + "luminescence": { + "value": 1000.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "Test Assay 1.0" + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 72, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "luminescence detector", + "detection type": "luminescence" + } + ] + }, + "measurement identifier": "MSD_WORKBENCH_TEST_ID_1", + "sample document": { + "sample identifier": "S001_A02", + "location identifier": "1", + "sample role type": "standard sample role", + "well location identifier": "A02", + "well plate identifier": "TEST001", + "mass concentration": { + "value": 100.0, + "unit": "pg/mL" + } + }, + "luminescence": { + "value": 1020.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "Test Assay 1.0" + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 72, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "luminescence detector", + "detection type": "luminescence" + } + ] + }, + "measurement identifier": "MSD_WORKBENCH_TEST_ID_2", + "sample document": { + "sample identifier": "U001_A03", + "location identifier": "1", + "sample role type": "unknown sample role", + "well location identifier": "A03", + "well plate identifier": "TEST001", + "mass concentration": { + "value": NaN, + "unit": "pg/mL" + }, + "custom information document": { + "dilution factor setting": 1 + } + }, + "luminescence": { + "value": 2000.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "Test Assay 1.0" + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 72, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "luminescence detector", + "detection type": "luminescence" + } + ] + }, + "measurement identifier": "MSD_WORKBENCH_TEST_ID_3", + "sample document": { + "sample identifier": "U001_A04", + "location identifier": "1", + "sample role type": "unknown sample role", + "well location identifier": "A04", + "well plate identifier": "TEST001", + "mass concentration": { + "value": NaN, + "unit": "pg/mL" + }, + "custom information document": { + "dilution factor setting": 1 + } + }, + "luminescence": { + "value": 2020.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "Test Assay 1.0" + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 72, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "luminescence detector", + "detection type": "luminescence" + } + ] + }, + "measurement identifier": "MSD_WORKBENCH_TEST_ID_4", + "sample document": { + "sample identifier": "U009_A05", + "location identifier": "1", + "sample role type": "unknown sample role", + "well location identifier": "A05", + "well plate identifier": "TEST001", + "mass concentration": { + "value": NaN, + "unit": "pg/mL" + }, + "custom information document": { + "dilution factor setting": 1 + } + }, + "luminescence": { + "value": 3000.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "Test Assay 1.0" + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 72, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "luminescence detector", + "detection type": "luminescence" + } + ] + }, + "measurement identifier": "MSD_WORKBENCH_TEST_ID_5", + "sample document": { + "sample identifier": "U009_A06", + "location identifier": "1", + "sample role type": "unknown sample role", + "well location identifier": "A06", + "well plate identifier": "TEST001", + "mass concentration": { + "value": NaN, + "unit": "pg/mL" + }, + "custom information document": { + "dilution factor setting": 1 + } + }, + "luminescence": { + "value": 3020.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "Test Assay 1.0" + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 72, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "luminescence detector", + "detection type": "luminescence" + } + ] + }, + "measurement identifier": "MSD_WORKBENCH_TEST_ID_6", + "sample document": { + "sample identifier": "U017_A07", + "location identifier": "1", + "sample role type": "unknown sample role", + "well location identifier": "A07", + "well plate identifier": "TEST001", + "mass concentration": { + "value": NaN, + "unit": "pg/mL" + }, + "custom information document": { + "dilution factor setting": 1 + } + }, + "luminescence": { + "value": 4000.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "Test Assay 1.0" + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 72, + "unit": "#" + }, + "container type": "well plate" + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + 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