diff --git a/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_data_creator.py b/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_data_creator.py index 58bb2a351..a2692c4df 100644 --- a/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_data_creator.py +++ b/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_data_creator.py @@ -11,6 +11,7 @@ ) from allotropy.allotrope.models.shared.definitions.units import UNITLESS from allotropy.allotrope.schema_mappers.adm.plate_reader.rec._2025._03.plate_reader import ( + ErrorDocument, Measurement, MeasurementGroup, MeasurementType, @@ -18,7 +19,11 @@ ) from allotropy.allotrope.schema_mappers.data_cube import DataCube, DataCubeComponent from allotropy.exceptions import AllotropeConversionError -from allotropy.parsers.constants import DEFAULT_EPOCH_TIMESTAMP, NOT_APPLICABLE +from allotropy.parsers.constants import ( + DEFAULT_EPOCH_TIMESTAMP, + NEGATIVE_ZERO, + NOT_APPLICABLE, +) from allotropy.parsers.moldev_softmax_pro.constants import DEVICE_TYPE from allotropy.parsers.moldev_softmax_pro.softmax_pro_structure import ( DataElement, @@ -74,15 +79,23 @@ def _get_data_cube( ) ], dimensions=[data_element.elapsed_time], - measures=[data_element.kinetic_measures], + measures=[ + [ + value if value is not None else NEGATIVE_ZERO + for value in data_element.kinetic_measures + ] + ], ) def _get_spectrum_data_cube( plate_block: PlateBlock, data_elements: list[DataElement] -) -> DataCube: +) -> DataCube | None: wavelengths = [data_element.wavelength for data_element in data_elements] values = [data_element.value for data_element in data_elements] + if all(value is None for value in values): + # Ignore the wells completely from the ASM if all values are None + return None return DataCube( label=f"{plate_block.header.concept}-spectrum", @@ -99,20 +112,36 @@ def _get_spectrum_data_cube( ) ], dimensions=[wavelengths], - measures=[values], + measures=[[value if value is not None else NEGATIVE_ZERO for value in values]], ) def _create_spectrum_measurement( plate_block: PlateBlock, data_elements: list[DataElement] -) -> Measurement: +) -> Measurement | None: measurement_type = plate_block.measurement_type first_data_element = data_elements[0] + spectrum_data_cube = _get_spectrum_data_cube(plate_block, data_elements) + if not spectrum_data_cube: + return None + + # Collect error documents and update error_feature to include wavelength with unit + error_documents = [] + for data_element in data_elements: + for error_doc in data_element.error_document: + if error_doc.error_feature == plate_block.header.read_mode: + updated_error_doc = ErrorDocument( + error=error_doc.error, error_feature=f"{data_element.wavelength}nm" + ) + error_documents.append(updated_error_doc) + else: + # Keep original error_feature for non-spectrum data cube errors + error_documents.append(error_doc) return Measurement( type_=measurement_type, identifier=first_data_element.uuid, - spectrum_data_cube=_get_spectrum_data_cube(plate_block, data_elements), + spectrum_data_cube=spectrum_data_cube, compartment_temperature=first_data_element.temperature or None, location_identifier=first_data_element.position, well_plate_identifier=plate_block.header.name, @@ -136,7 +165,7 @@ def _create_spectrum_measurement( total_measurement_time_setting=plate_block.header.read_time, read_interval_setting=plate_block.header.read_interval, number_of_scans_setting=plate_block.header.kinetic_points, - error_document=first_data_element.error_document, + error_document=error_documents, measurement_custom_info=first_data_element.custom_info, ) @@ -154,24 +183,39 @@ def _create_measurements(plate_block: PlateBlock, position: str) -> list[Measure MeasurementType.EMISSION_LUMINESCENCE_CUBE_SPECTRUM, MeasurementType.EXCITATION_LUMINESCENCE_CUBE_SPECTRUM, ): - return [_create_spectrum_measurement(plate_block, data_elements)] + measurement = _create_spectrum_measurement(plate_block, data_elements) + if not measurement: + return [] + return [measurement] return [ Measurement( type_=measurement_type, identifier=data_element.uuid, absorbance=( - data_element.value + ( + data_element.value + if data_element.value is not None + else NEGATIVE_ZERO + ) if measurement_type == MeasurementType.ULTRAVIOLET_ABSORBANCE else None ), fluorescence=( - data_element.value + ( + data_element.value + if data_element.value is not None + else NEGATIVE_ZERO + ) if measurement_type == MeasurementType.FLUORESCENCE else None ), luminescence=( - data_element.value + ( + data_element.value + if data_element.value is not None + else NEGATIVE_ZERO + ) if measurement_type == MeasurementType.LUMINESCENCE else None ), diff --git a/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py b/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py index a3a196a6c..b0f0dfa87 100644 --- a/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py +++ b/src/allotropy/parsers/moldev_softmax_pro/softmax_pro_structure.py @@ -373,7 +373,7 @@ class DataElement: temperature: float | None wavelength: float position: str - value: float + value: float | None error_document: list[ErrorDocument] custom_info: dict[str, str] = field(default_factory=dict) elapsed_time: list[float] = field(default_factory=list) @@ -410,21 +410,19 @@ def create( for row_idx, *row_data in df_data.itertuples() for col, raw_value in zip(df_data.columns, row_data, strict=True) } - data_elements = {} for position, raw_value in data.items(): value = try_non_nan_float_or_none(raw_value) if value is None and elapsed_time is not None: msg = f"Missing kinetic measurement for well position {position} at {elapsed_time}s." raise AllotropeConversionError(msg) - data_elements[str(position)] = DataElement( uuid=random_uuid_str(), plate=header.name, temperature=temperature, wavelength=wavelength, position=str(position), - value=NEGATIVE_ZERO if value is None else value, + value=value, error_document=( [ErrorDocument(str(raw_value), header.read_mode)] if value is None @@ -475,6 +473,13 @@ def get_measurement_section( reader.lines_as_df(lines=lines, sep="\t"), msg="unable to find data from plate block.", ) + + # Truncate columns Series to match the actual number of data columns + if len(columns) >= data.shape[1]: + columns = columns.iloc[: data.shape[1]] + elif len(columns) < data.shape[1]: + data = data.loc[:, : len(columns) - 1] + set_columns(data, columns) return data @@ -559,7 +564,7 @@ def _update_kinetic_data( @dataclass(frozen=True) class SpectrumRawPlateData(RawData): - maximum_wavelength_signal: dict[str, float] + maximum_wavelength_signal: dict[str, float | None] @staticmethod def create(reader: CsvReader, header: PlateHeader) -> SpectrumRawPlateData: @@ -594,9 +599,7 @@ def create(reader: CsvReader, header: PlateHeader) -> SpectrumRawPlateData: reader, columns, rows ).iloc[:, 2:] signal_data = { - f"{num_to_chars(row_idx)}{col}": try_float( - str(raw_value), "wavelength signal" - ) + f"{num_to_chars(row_idx)}{col}": try_float_or_none(str(raw_value)) for row_idx, *row_data in max_wavelength_signal_data.itertuples() for col, raw_value in zip( max_wavelength_signal_data.columns, row_data, strict=True @@ -665,8 +668,14 @@ def create( ) def iter_data_elements(self, position: str) -> Iterator[DataElement]: - for wavelength_data in self.raw_data.wavelength_data: - yield wavelength_data.data_elements[position] + for plate_wavelength_data in self.raw_data.wavelength_data: + yield plate_wavelength_data.data_elements[position] + + def position_exists(self, position: str) -> bool: + for plate_wavelength_data in self.raw_data.wavelength_data: + if position in plate_wavelength_data.data_elements: + return True + return False @dataclass(frozen=True) @@ -693,7 +702,7 @@ def create( temperature=temperature, wavelength=wavelength, position=str(position), - value=NEGATIVE_ZERO if value is None else value, + value=value, error_document=error_document, ) @@ -799,10 +808,19 @@ def create( ) def iter_data_elements(self, position: str) -> Iterator[DataElement]: - for wavelength_data in self.raw_data.wavelength_data: - for measurement_data in wavelength_data.measurement_data: + for time_wavelength_data in self.raw_data.wavelength_data: + for measurement_data in time_wavelength_data.measurement_data: yield measurement_data.data_elements[position] + def position_exists(self, position: str) -> bool: + for time_wavelength_data in self.raw_data.wavelength_data: + if any( + position in measurement.data_elements + for measurement in time_wavelength_data.measurement_data + ): + return True + return False + @dataclass(frozen=True) class PlateBlock(ABC, Block): @@ -915,7 +933,9 @@ def iter_wells(self) -> Iterator[str]: cols, rows = NUM_WELLS_TO_PLATE_DIMENSIONS[self.header.num_wells] for row in range(rows): for col in range(1, cols + 1): - yield f"{num_to_chars(row)}{col}" + position = f"{num_to_chars(row)}{col}" + if self.block_data.position_exists(position): + yield position def iter_data_elements(self, position: str | list[str]) -> Iterator[DataElement]: position = [position] if isinstance(position, str) else position @@ -1279,12 +1299,26 @@ def create(reader: CsvReader) -> StructureData: # experiment, there is no way at the moment to link the group data with a plate. continue plate_block = block_list.plate_blocks[group_data_element.plate] + is_spectrum = ( + plate_block.header.read_type == ReadType.SPECTRUM.value + ) + processed_positions = set() + for data_element in plate_block.iter_data_elements( group_data_element.positions ): data_element.group_id = group_block.group_data.name data_element.sample_id = group_data_element.sample - data_element.error_document += group_data_element.errors + + # For spectrum measurements, only add errors to the first DataElement per well + if ( + not is_spectrum + or data_element.position not in processed_positions + ): + data_element.error_document += group_data_element.errors + if is_spectrum: + processed_positions.add(data_element.position) + data_element.custom_info.update(group_data_element.custom_info) return StructureData( diff --git a/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example02.json b/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example02.json index 297b38d50..96612af1a 100644 --- a/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example02.json +++ b/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example02.json @@ -20337,7 +20337,7 @@ "UNC path": "tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example02.txt", "file name": "MD_SMP_absorbance_endpoint_partial_plate_example02.txt", "ASM converter name": "allotropy_molecular_devices_softmax_pro", - "ASM converter version": "0.1.92", + "ASM converter version": "0.1.93", "software name": "SoftMax Pro" }, "device system document": { diff --git a/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example05.json b/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example05.json index e71329f92..5ea3cedc4 100644 --- a/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example05.json +++ b/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example05.json @@ -15965,7 +15965,7 @@ "UNC path": "tests/parsers/moldev_softmax_pro/testdata/MD_SMP_absorbance_endpoint_partial_plate_example05.txt", "file name": "MD_SMP_absorbance_endpoint_partial_plate_example05.txt", "ASM converter name": "allotropy_molecular_devices_softmax_pro", - "ASM converter version": "0.1.92", + "ASM converter version": "0.1.93", "software name": "SoftMax Pro" }, "device system document": { diff --git a/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_fluorescence_endpoint_partial_plate_example02.json b/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_fluorescence_endpoint_partial_plate_example02.json index a74e33079..130c8755f 100644 --- a/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_fluorescence_endpoint_partial_plate_example02.json +++ b/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_fluorescence_endpoint_partial_plate_example02.json @@ -18557,7 +18557,7 @@ "UNC path": "tests/parsers/moldev_softmax_pro/testdata/MD_SMP_fluorescence_endpoint_partial_plate_example02.txt", "file name": "MD_SMP_fluorescence_endpoint_partial_plate_example02.txt", "ASM converter name": "allotropy_molecular_devices_softmax_pro", - "ASM converter version": "0.1.92", + "ASM converter version": "0.1.93", "software name": "SoftMax Pro" }, "device system document": { diff --git a/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_luminescence_endpoint_partial_plate_example02.json b/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_luminescence_endpoint_partial_plate_example02.json index 72a752867..6751babd4 100644 --- a/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_luminescence_endpoint_partial_plate_example02.json +++ b/tests/parsers/moldev_softmax_pro/testdata/MD_SMP_luminescence_endpoint_partial_plate_example02.json @@ -17117,7 +17117,7 @@ "UNC path": "tests/parsers/moldev_softmax_pro/testdata/MD_SMP_luminescence_endpoint_partial_plate_example02.txt", "file name": "MD_SMP_luminescence_endpoint_partial_plate_example02.txt", "ASM converter name": "allotropy_molecular_devices_softmax_pro", - "ASM converter version": "0.1.92", + "ASM converter version": "0.1.93", "software name": "SoftMax Pro" }, "device system document": { diff --git a/tests/parsers/moldev_softmax_pro/testdata/partial_plate.json b/tests/parsers/moldev_softmax_pro/testdata/partial_plate.json new file mode 100644 index 000000000..34beb356a --- /dev/null +++ b/tests/parsers/moldev_softmax_pro/testdata/partial_plate.json @@ -0,0 +1,16660 @@ +{ + "$asm.manifest": "http://purl.allotrope.org/manifests/plate-reader/REC/2025/03/plate-reader.manifest", + "plate reader aggregate document": { + "plate reader document": [ + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "plate reader", + "detection type": "Absorbance" + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_0", + "sample document": { + "location identifier": "A1", + "sample identifier": "Plate1 A1", + "well plate identifier": "Plate1" + }, + "compartment temperature": { + "value": 26.2, + "unit": "degC" + }, + "absorption spectrum data cube": { + "label": "absorbance-spectrum", + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "wavelength", + "unit": "nm" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "dimensions": [ + [525.0, 527.0, 529.0, 531.0, 533.0, 535.0, 537.0, 539.0, 541.0, 543.0, 545.0, 547.0, 549.0, 551.0, 553.0, 555.0, 557.0, 559.0, 561.0, 563.0, 565.0] + ], + "measures": [ + [0.0994, 0.1013, 0.101, 0.1016, 0.1025, 0.102, 0.1027, 0.1027, 0.1026, 0.1028, 0.1028, 0.1032, 0.1041, 0.105, 0.1053, 0.1057, 0.1038, 0.1028, 0.1016, 0.1007, 0.1006] + ] + } + } + } + ], + "measurement time": "2021-06-11T13:11:11+00:00", + "plate well count": { + "value": 384, + "unit": "#" + }, + "container type": "well plate" + }, + "custom information document": { + "maximum wavelength signal": { + "value": 555.0, + "unit": "nm" + } + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "plate reader", + "detection type": "Absorbance" + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_1", + "sample document": { + "location identifier": "A2", + "sample identifier": "Plate1 A2", + "well plate identifier": "Plate1" + }, + "compartment temperature": { + "value": 26.2, + "unit": "degC" + }, + "absorption spectrum data cube": { + "label": "absorbance-spectrum", + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "wavelength", + "unit": "nm" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "dimensions": [ + [525.0, 527.0, 529.0, 531.0, 533.0, 535.0, 537.0, 539.0, 541.0, 543.0, 545.0, 547.0, 549.0, 551.0, 553.0, 555.0, 557.0, 559.0, 561.0, 563.0, 565.0] + ], + "measures": [ + [0.0964, 0.0979, 0.0987, 0.0975, 0.0962, 0.0947, 0.0953, 0.0954, 0.0959, 0.0956, 0.0967, 0.0985, 0.0994, 0.1003, 0.1011, 0.1025, 0.1024, 0.1023, 0.1022, 0.1018, 0.1007] + ] + } + } + } + ], + "measurement time": "2021-06-11T13:11:11+00:00", + "plate well count": { + "value": 384, + "unit": "#" + }, + "container type": "well plate" + }, + "custom information document": { + "maximum wavelength signal": { + "value": 555.0, + "unit": "nm" + } + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "plate reader", + "detection type": "Absorbance" + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_2", + "sample document": { + "location identifier": "A3", + "sample identifier": "Plate1 A3", + "well plate identifier": "Plate1" + }, + "compartment temperature": { + "value": 26.2, + "unit": "degC" + }, + "absorption spectrum data cube": { + "label": "absorbance-spectrum", + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "wavelength", + "unit": "nm" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "dimensions": [ + [525.0, 527.0, 529.0, 531.0, 533.0, 535.0, 537.0, 539.0, 541.0, 543.0, 545.0, 547.0, 549.0, 551.0, 553.0, 555.0, 557.0, 559.0, 561.0, 563.0, 565.0] + ], + "measures": [ + [0.0967, 0.0968, 0.0958, 0.0949, 0.0935, 0.0915, 0.0905, 0.0889, 0.0901, 0.091, 0.0919, 0.0935, 0.0936, 0.0938, 0.0941, 0.0953, 0.0962, 0.0974, 0.0977, 0.0978, 0.097] + ] + } + } + } + ], + "measurement time": "2021-06-11T13:11:11+00:00", + "plate well count": { + "value": 384, + "unit": "#" + }, + "container type": "well plate" + }, + "custom information document": { + "maximum wavelength signal": { + "value": 563.0, + "unit": "nm" + } + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "plate reader", + "detection type": "Absorbance" + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_3", + "sample document": { + "location identifier": "A4", + "sample identifier": "Plate1 A4", + "well plate identifier": "Plate1" + }, + "compartment temperature": { + "value": 26.2, + "unit": "degC" + }, + "absorption spectrum data cube": { + "label": "absorbance-spectrum", + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "wavelength", + "unit": "nm" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "dimensions": [ + [525.0, 527.0, 529.0, 531.0, 533.0, 535.0, 537.0, 539.0, 541.0, 543.0, 545.0, 547.0, 549.0, 551.0, 553.0, 555.0, 557.0, 559.0, 561.0, 563.0, 565.0] + ], + "measures": [ + [0.0972, 0.0986, 0.098, 0.0971, 0.0967, 0.0966, 0.0972, 0.0968, 0.0965, 0.0955, 0.0955, 0.096, 0.0964, 0.0969, 0.0971, 0.0971, 0.0972, 0.0979, 0.0982, 0.098, 0.0983] + ] + } + } + } + ], + "measurement time": "2021-06-11T13:11:11+00:00", + "plate well count": { + "value": 384, + "unit": "#" + }, + "container type": "well plate" + }, + "custom information document": { + "maximum wavelength signal": { + "value": 527.0, + "unit": "nm" + } + } + }, + { + "measurement aggregate document": { + "measurement document": [ + { + "device control aggregate document": { + "device control document": [ + { + "device type": "plate reader", + "detection type": "Absorbance" + } + ] + }, + "measurement identifier": "MOLDEV_SOFTMAX_PRO_TEST_ID_4", + "sample document": { + "location identifier": "A5", + "sample identifier": "Plate1 A5", + "well plate identifier": "Plate1" + }, + "compartment temperature": { + "value": 26.2, + "unit": "degC" + }, + "absorption spectrum data cube": { + "label": "absorbance-spectrum", + "cube-structure": { + "dimensions": [ + { + "@componentDatatype": "double", + "concept": "wavelength", + "unit": "nm" + } + ], + "measures": [ + { + "@componentDatatype": "double", + "concept": "absorbance", + "unit": "mAU" + } + ] + }, + "data": { + "dimensions": [ + [525.0, 527.0, 529.0, 531.0, 533.0, 535.0, 537.0, 539.0, 541.0, 543.0, 545.0, 547.0, 549.0, 551.0, 553.0, 555.0, 557.0, 559.0, 561.0, 563.0, 565.0] + ], + "measures": [ + [0.095, 0.0953, 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a/tests/parsers/moldev_softmax_pro/testdata/partial_plate_with_empty_values.txt b/tests/parsers/moldev_softmax_pro/testdata/partial_plate_with_empty_values.txt new file mode 100644 index 000000000..1f72ab58e Binary files /dev/null and b/tests/parsers/moldev_softmax_pro/testdata/partial_plate_with_empty_values.txt differ diff --git a/tests/parsers/moldev_softmax_pro/testdata/spectrum_data.json b/tests/parsers/moldev_softmax_pro/testdata/spectrum_data.json index 68442fee8..249f8d979 100644 --- a/tests/parsers/moldev_softmax_pro/testdata/spectrum_data.json +++ b/tests/parsers/moldev_softmax_pro/testdata/spectrum_data.json @@ -48973,7 +48973,7 @@ "UNC path": "tests/parsers/moldev_softmax_pro/testdata/spectrum_data.txt", "file name": "spectrum_data.txt", "ASM converter name": "allotropy_molecular_devices_softmax_pro", - "ASM converter version": "0.1.92", + "ASM converter version": "0.1.93", "software name": "SoftMax Pro" }, "device system document": {