ADAP-KDB: A Spectral Knowledgebase for Tracking and Prioritizing Unknown GC–MS Spectra in the NIH’s Metabolomics Data Repository
Aleksandr Smirnov, Yunfei Liao, Eoin Fahy, Shankar Subramaniam, Xiuxia Du
Abstract
We report the development of a spectral knowledgebase named ADAP-KDB for tracking and prioritizing unknown gas chromatography–mass spectrometry (GC–MS) spectra in the NIH’s Metabolomics Data Repository—a national and international repository for metabolomics data. ADAP-KDB consists of two parts. One part is a computational workflow that preprocesses raw mass spectrometry data and derives consensus mass spectra. The other part is a web portal for users to browse the consensus spectra and match query spectra against them. For each consensus spectrum, the Gini-Simpson diversity index and the p-value from χ2 goodness-of-fit test are calculated to measure its statistical significance, which enables prioritization of unknown mass spectra for subsequent costly compound identification.