diff --git a/src/allotropy/parsers/msd_workbench/msd_workbench_parser.py b/src/allotropy/parsers/msd_workbench/msd_workbench_parser.py index 4c15d4ed84..84c2e50c08 100644 --- a/src/allotropy/parsers/msd_workbench/msd_workbench_parser.py +++ b/src/allotropy/parsers/msd_workbench/msd_workbench_parser.py @@ -41,6 +41,7 @@ class MSDWorkbenchParser(VendorParser[Data, Model]): def create_data(self, named_file_contents: NamedFileContents) -> Data: if named_file_contents.extension == "txt": return self._process_methodical_mind(named_file_contents) + # CSV and XLSX files use MSD Workbench format return self._process_msd_workbench(named_file_contents) def _process_methodical_mind(self, named_file_contents: NamedFileContents) -> Data: diff --git a/src/allotropy/parsers/msd_workbench/msd_workbench_reader.py b/src/allotropy/parsers/msd_workbench/msd_workbench_reader.py index 89064e9ef3..e770ddb0a6 100644 --- a/src/allotropy/parsers/msd_workbench/msd_workbench_reader.py +++ b/src/allotropy/parsers/msd_workbench/msd_workbench_reader.py @@ -6,12 +6,20 @@ class MSDWorkbenchReader: - SUPPORTED_EXTENSIONS = "csv, txt" + SUPPORTED_EXTENSIONS = "csv, txt, xlsx" plate_data: pd.DataFrame well_plate_id: str def __init__(self, named_file_contents: NamedFileContents) -> None: - data = read_csv(named_file_contents.contents) + if named_file_contents.extension == "xlsx": + # Read the Workbench data sheet from Excel file + data = pd.read_excel( + named_file_contents.contents, + sheet_name="Workbench data", + engine="openpyxl", + ) + 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() diff --git a/tests/parsers/msd_workbench/testdata/test_msd_workbench_xlsx.json b/tests/parsers/msd_workbench/testdata/test_msd_workbench_xlsx.json new file mode 100644 index 0000000000..b3cdb5a8d0 --- /dev/null +++ b/tests/parsers/msd_workbench/testdata/test_msd_workbench_xlsx.json @@ -0,0 +1,2253 @@ +{ + "$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": "SAMPLE_001_A01", + "location identifier": "1", + "sample role type": "standard sample role", + "well location identifier": "A01", + "well plate identifier": "001", + "mass concentration": { + "value": 2000.0, + "unit": "pg/mL" + } + }, + "luminescence": { + "value": 18789.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "TEST_ASSAY", + "Calc. Conc. CV": 4.74 + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 24, + "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": "SAMPLE_002_A02", + "location identifier": "1", + "sample role type": "standard sample role", + "well location identifier": "A02", + "well plate identifier": "001", + "mass concentration": { + "value": 1000.0, + "unit": "pg/mL" + } + }, + "luminescence": { + "value": 5088.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "TEST_ASSAY", + "Calc. Conc. CV": 1.04 + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 24, + "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": "SAMPLE_003_A03", + "location identifier": "1", + "sample role type": "standard sample role", + "well location identifier": "A03", + "well plate identifier": "001", + "mass concentration": { + "value": 666.67, + "unit": "pg/mL" + } + }, + "luminescence": { + "value": 36127.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "TEST_ASSAY", + "Calc. Conc. CV": 3.39 + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 24, + "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": "SAMPLE_004_B01", + "location identifier": "1", + "sample role type": "standard sample role", + "well location identifier": "B01", + "well plate identifier": "001", + "mass concentration": { + "value": 500.0, + "unit": "pg/mL" + } + }, + "luminescence": { + "value": 26285.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "TEST_ASSAY", + "Calc. Conc. CV": 3.28 + } + } + ], + "measurement time": "1970-01-01T00:00:00+00:00", + "plate well count": { + "value": 24, + "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": "SAMPLE_005_B02", + "location identifier": "1", + "sample role type": "standard sample role", + "well location identifier": "B02", + "well plate identifier": "001", + "mass concentration": { + "value": 400.0, + "unit": "pg/mL" + } + }, + "luminescence": { + "value": 18381.0, + "unit": "RLU" + }, + "custom information document": { + "assay identifier": "TEST_ASSAY", + "Calc. Conc. 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