PT  - JOURNAL ARTICLE
AU  - Aries Aisporna
AU  - H. Paul Benton
AU  - Jean Marie Galano
AU  - Martin Giera
AU  - Gary Siuzdak
TI  - METLIN Neutral Loss Database Enhances Similarity Analysis
AID  - 10.1101/2021.04.02.438066
DP  - 2021 Jan 01
TA  - bioRxiv
PG  - 2021.04.02.438066
4099  - http://biorxiv.org/content/early/2021/04/05/2021.04.02.438066.short
4100  - http://biorxiv.org/content/early/2021/04/05/2021.04.02.438066.full
AB  - Tandem mass spectrometry (MS2) data is an effective resource for the identification of known molecules and the putative identification of novel, previously uncharacterized molecules (unknowns). Yet, MS2 data alone is limited in characterizing structurally closely related molecules with different masses. Neutral loss data is key in retrieving this structural similarity. To facilitate unknown identification and complement METLIN’s MS2 fragment ion data for characterizing structurally related molecules, we have created the METLIN neutral loss database (https://metlin-nl.scripps.edu).Competing Interest StatementThe authors have declared no competing interest.