Enhancing untargeted metabolomics using metadata-based source annotation.
Julia M GauglitzKiana A WestWout BittremieuxCandace L WilliamsKelly C WeldonMorgan PanitchpakdiFrancesca Di OttavioChristine M AcevesElizabeth BrownNicole C SikoraAlan K JarmuschCameron MartinoAnupriya TripathiMichael J MeehanKathleen DorresteinJustin P ShafferRoxana CorasFernando VargasLindsay DeRight GoldasichTara SchwartzMacKenzie BryantGregory HumphreyAbigail J JohnsonKatharina SpenglerPedro Belda FerreEdgar DiazDaniel McDonaldQiyun ZhuEmmanuel O ElijahMingxun WangClarisse MarotzKate E SprecherDaniela Vargas-RoblesDana WithrowGail AckermannLourdes HerreraBarry J BradfordLucas Maciel Mauriz MarquesJuliano Geraldo AmaralRodrigo Moreira da SilvaFlavio Protasio VerasThiago Mattar CunhaRene Donizeti Ribeiro OliveiraPaulo Louzada-JuniorRobert H MillsPaulina K PiotrowskiStephanie L ServetasSandra M Da SilvaChristina M JonesNancy J LinKatrice A LippaScott A JacksonRima Kaddurah DaoukDouglas GalaskoParambir S DulaiTatyana I KalashnikovaCurt WittenbergRobert TerkeltaubMegan M DotyJae H KimDavid J GonzalezJulia Beauchamp-WaltersKenneth P WrightMaria Gloria Dominguez BelloMark ManaryMichelli F OliveiraBrigid S BolandNorberto Peporine LopesMonica GumaAustin D SwaffordRachel J DuttonRob KnightPieter C DorresteinPublished in: Nature biotechnology (2022)
Human untargeted metabolomics studies annotate only ~10% of molecular features. We introduce reference-data-driven analysis to match metabolomics tandem mass spectrometry (MS/MS) data against metadata-annotated source data as a pseudo-MS/MS reference library. Applying this approach to food source data, we show that it increases MS/MS spectral usage 5.1-fold over conventional structural MS/MS library matches and allows empirical assessment of dietary patterns from untargeted data.
Keyphrases
- ms ms
- mass spectrometry
- liquid chromatography
- tandem mass spectrometry
- high performance liquid chromatography
- ultra high performance liquid chromatography
- electronic health record
- high resolution mass spectrometry
- big data
- liquid chromatography tandem mass spectrometry
- gas chromatography
- endothelial cells
- simultaneous determination
- high resolution
- data analysis
- magnetic resonance imaging
- machine learning
- rna seq
- single molecule
- induced pluripotent stem cells
- contrast enhanced