""" Data Quality Validation for Gaia Project. Validates soil microbiome samples against the quality checklist defined in docs/data_standard.md. Quality Criteria: - Total reads > 10,000 - Classified genera > 20 - Metadata completeness (biome + location required) - Top-1 genus share < 90% (contamination check) - Sequencing platform info present """ import argparse import logging from dataclasses import dataclass, field from pathlib import Path import pandas as pd logging.basicConfig( level=logging.INFO, format="%(asctime)s [%(levelname)s] %(message)s", ) logger = logging.getLogger(__name__) @dataclass class QualityReport: total_samples: int = 0 passed: int = 0 failed_reads: int = 0 failed_genera: int = 0 failed_metadata: int = 0 flagged_contamination: int = 0 flagged_no_platform: int = 0 removed_sample_ids: list = field(default_factory=list) flagged_sample_ids: list = field(default_factory=list) def validate_abundance( abundance_df: pd.DataFrame, metadata_df: pd.DataFrame | None = None, min_total_reads: int = 10_000, min_genera: int = 20, max_top1_share: float = 0.90, ) -> tuple[pd.DataFrame, QualityReport]: """ Validate abundance data against quality criteria. Returns: Tuple of (filtered DataFrame, QualityReport) """ report = QualityReport(total_samples=len(abundance_df)) # Identify abundance columns (non-metadata) id_cols = {"sample_id", "analysis_id"} genus_cols = [c for c in abundance_df.columns if c not in id_cols] abundance_values = abundance_df[genus_cols] # Criterion 1: Total reads > min_total_reads total_reads = abundance_values.sum(axis=1) mask_reads = total_reads > min_total_reads report.failed_reads = (~mask_reads).sum() # Criterion 2: Classified genera > min_genera nonzero_genera = (abundance_values > 0).sum(axis=1) mask_genera = nonzero_genera > min_genera report.failed_genera = (~mask_genera).sum() # Criterion 4: Top-1 genus share < max_top1_share (contamination) max_abundance = abundance_values.max(axis=1) top1_share = max_abundance / total_reads.replace(0, 1) mask_contamination = top1_share < max_top1_share report.flagged_contamination = (~mask_contamination).sum() # Combined filter: remove samples failing reads or genera mask_keep = mask_reads & mask_genera report.removed_sample_ids = abundance_df.loc[ ~mask_keep, "sample_id" ].tolist() # Flag (but don't remove) contamination suspects report.flagged_sample_ids = abundance_df.loc[ ~mask_contamination & mask_keep, "sample_id" ].tolist() # Criterion 3 & 5: Metadata checks if metadata_df is not None: missing_biome = metadata_df["biome"].isna() | ( metadata_df["biome"] == "" ) missing_location = metadata_df["latitude"].isna() | metadata_df[ "longitude" ].isna() report.failed_metadata = (missing_biome | missing_location).sum() if "sequencing_platform" in metadata_df.columns: missing_platform = metadata_df["sequencing_platform"].isna() report.flagged_no_platform = missing_platform.sum() filtered_df = abundance_df[mask_keep].reset_index(drop=True) report.passed = len(filtered_df) return filtered_df, report def print_report(report: QualityReport): """Print a formatted quality report.""" logger.info("=" * 60) logger.info("DATA QUALITY REPORT") logger.info("=" * 60) logger.info(f"Total samples: {report.total_samples}") logger.info(f"Passed: {report.passed}") logger.info(f"Failed (low reads): {report.failed_reads}") logger.info(f"Failed (few genera): {report.failed_genera}") logger.info(f"Failed (metadata): {report.failed_metadata}") logger.info(f"Flagged (contamination): {report.flagged_contamination}") logger.info(f"Flagged (no platform): {report.flagged_no_platform}") logger.info( f"Pass rate: " f"{report.passed / max(report.total_samples, 1) * 100:.1f}%" ) logger.info("=" * 60) def main(): parser = argparse.ArgumentParser( description="Validate soil microbiome data quality" ) parser.add_argument( "abundance_file", help="Path to abundance CSV file", ) parser.add_argument( "--metadata", default=None, help="Path to metadata CSV file", ) parser.add_argument( "--output", default=None, help="Path for filtered output CSV", ) parser.add_argument("--min-reads", type=int, default=10_000) parser.add_argument("--min-genera", type=int, default=20) parser.add_argument("--max-top1-share", type=float, default=0.90) args = parser.parse_args() abundance_df = pd.read_csv(args.abundance_file) metadata_df = None if args.metadata: metadata_df = pd.read_csv(args.metadata) filtered_df, report = validate_abundance( abundance_df, metadata_df, min_total_reads=args.min_reads, min_genera=args.min_genera, max_top1_share=args.max_top1_share, ) print_report(report) if args.output: filtered_df.to_csv(args.output, index=False) logger.info(f"Saved filtered data to {args.output}") if __name__ == "__main__": main()