ADAP-KDB: A Spectral Knowledgebase for Tracking and Prioritizing Unknown GC-MS Spectra in the NIH's Metabolomics Data Repository.
Aleksandr SmirnovYunfei LiaoEoin FahyShankar SubramaniamXiuxia DuPublished in: Analytical chemistry (2021)
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.
Keyphrases
- mass spectrometry
- electronic health record
- density functional theory
- gas chromatography mass spectrometry
- big data
- gas chromatography
- liquid chromatography
- clinical practice
- optical coherence tomography
- magnetic resonance
- computed tomography
- data analysis
- high performance liquid chromatography
- molecular dynamics
- solid phase extraction
- tandem mass spectrometry