2022/02/17 by Aries Aisporna, H. Paul Benton, Andy Chen +4 · 49 citations
Biochemistry, Genetics and Molecular Biology · Chemistry · #Analytical Chemistry and Chromatography #Artificial intelligence #Biochemistry #Biological system #Chemistry #Chromatography #Computational biology #Computer science #Identification (biology) #Mass Spectrometry Techniques and Applications #Mass spectrometry #Metabolomics and Mass Spectrometry Studies #Molecule #Similarity (geometry) #Structural similarity #Tandem mass spectrometry
paper · open access · doi:10.1021/jasms.1c00343
published in Journal of the American Society for Mass Spectrometry 33(3), 530-534 (American Chemical Society)
openalex publication_date 2022/02/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
Neutral loss (NL) spectral data presents a mirror of MS 2 data and is a valuable yet largely untapped resource for molecular discovery and similarity analysis. Tandem mass spectrometry (MS 2 ) data is effective for the identification of known molecules and the putative identification of novel, previously uncharacterized molecules (unknowns). Yet, MS 2 data alone is limited in characterizing structurally related molecules. To facilitate unknown identification and complement the METLIN-MS 2 fragment ion database for characterizing structurally related molecules, we have created a MS 2 to NL converter as a part of the METLIN platform. The converter has been used to transform METLIN’s MS 2 data into a neutral loss database (METLIN-NL) on over 860 000 individual molecular standards. The platform includes both the MS 2 to NL converter and a graphical user interface enabling comparative analyses between MS 2 and NL data. Examples of NL spectral data are shown with oxylipin analogues and two structurally related statin molecules to demonstrate NL spectra and their ability to help characterize structural similarity. Mirroring MS 2 data to generate NL spectral data offers a unique dimension for chemical and metabolite structure characterization.