""" MSZ Mass Spectrometry Dataset Loader This dataset contains compressed mass spectrometry data in MSZ format. Requires the 'mscompress' library for loading. Install: pip install mscompress """ import datasets from pathlib import Path from typing import List, Dict, Any _DESCRIPTION = """ Mass spectrometry dataset in compressed MSZ format. """ _HOMEPAGE = "" _LICENSE = "" _DATA_FILES = ['test.msz'] _MS_LEVEL_FILTER = None _GRANULARITY = "spectrum" class MSZDatasetConfig(datasets.BuilderConfig): """BuilderConfig for MSZ dataset.""" def __init__(self, **kwargs): super(MSZDatasetConfig, self).__init__(**kwargs) class MSZDataset(datasets.GeneratorBasedBuilder): """MSZ mass spectrometry dataset.""" VERSION = datasets.Version("1.0.0") BUILDER_CONFIGS = [ MSZDatasetConfig( name="default", version=VERSION, description="Default configuration for MSZ dataset", ), ] DEFAULT_CONFIG_NAME = "default" def _info(self): if _GRANULARITY == "spectrum": features = datasets.Features({ "source_file": datasets.Value("string"), "spectrum_index": datasets.Value("int64"), "scan_number": datasets.Value("int64"), "ms_level": datasets.Value("int32"), "retention_time": datasets.Value("float64"), "num_peaks": datasets.Value("int64"), "mz": datasets.Sequence(datasets.Value("float64")), "intensity": datasets.Sequence(datasets.Value("float64")), }) else: # file-level features = datasets.Features({ "file_path": datasets.Value("string"), "file_name": datasets.Value("string"), "num_spectra": datasets.Value("int64"), "file_size_bytes": datasets.Value("int64"), "compression_format": datasets.Value("string"), }) return datasets.DatasetInfo( description=_DESCRIPTION, features=features, homepage=_HOMEPAGE, license=_LICENSE, ) def _split_generators(self, dl_manager): """Download and extract MSZ files""" try: import mscompress except ImportError: raise ImportError( "The mscompress library is required to load this dataset. " "Install it with: pip install mscompress" ) # Download data files data_dir = dl_manager.download_and_extract({ "data": ["data/" + f for f in _DATA_FILES] }) return [ datasets.SplitGenerator( name=datasets.Split.TRAIN, gen_kwargs={ "msz_files": data_dir["data"], }, ), ] def _generate_examples(self, msz_files: List[str]): """Generate examples from MSZ files""" import mscompress idx = 0 if _GRANULARITY == "file": # File-level granularity for file_path in msz_files: msz = mscompress.read(file_path) yield idx, { "file_path": file_path, "file_name": Path(file_path).name, "num_spectra": len(msz.spectra), "file_size_bytes": msz.size, "compression_format": msz.data_format.mz_original_compression, } idx += 1 else: # Spectrum-level granularity for file_path in msz_files: msz = mscompress.read(file_path) for spectrum in msz.spectra: # Apply MS level filter if _MS_LEVEL_FILTER and spectrum.ms_level not in _MS_LEVEL_FILTER: continue yield idx, { "source_file": Path(file_path).name, "spectrum_index": spectrum.index, "scan_number": spectrum.scan_number, "ms_level": spectrum.ms_level, "retention_time": spectrum.retention_time, "num_peaks": spectrum.num_peaks, "mz": spectrum.mz.tolist(), "intensity": spectrum.intensity.tolist(), } idx += 1