ADAP-KDB

ADAP-KDB provides a spectral knowledgebase and automated analysis pipeline that aggregates, generates consensus mass spectra, and prioritizes unknown gas chromatography-mass spectrometry (GC-MS) spectra from the NIH Metabolomics Data Repository using statistical measures.

Key Features:

• Automated computational workflow: Processes raw GC-MS data through an automated pipeline to standardize and refine spectra for downstream analysis.
• Consensus spectrum derivation: Aggregates similar spectra to produce consensus mass spectra representing common patterns across datasets.
• Query matching: Matches query spectra against stored consensus spectra for identification and comparison.
• Statistical evaluation: Calculates the Gini-Simpson diversity index and the p-value from a χ² goodness-of-fit test for each consensus spectrum.
• Prioritization of unknowns: Uses consensus spectra and statistical metrics to rank and prioritize unknown GC-MS spectra for further investigation.

Scientific Applications:

• Metabolite identification prioritization: Ranks unknown GC-MS spectra to focus experimental identification efforts on the most promising candidates.
• Repository-scale spectral analysis: Enables aggregation, comparison, and tracking of GC-MS spectra within the NIH Metabolomics Data Repository.

Methodology:

Raw GC-MS data are processed through an automated pipeline to standardize spectra, similar spectra are aggregated to generate consensus mass spectra, consensus spectra are matched to query spectra, and each consensus spectrum is evaluated using the Gini-Simpson diversity index and a χ² goodness-of-fit test to produce p-values.