Suspect screening analysis by tandem mass spectra from metabolomics to exposomics

High-Resolution Mass Spectrometry for Human Exposomics: Expanding Chemical Space Coverage

“…Suspect screening holds a middle ground bridging targeted and non-targeted worlds and can occasionally be considered a subset of non-targeted procedures when NTA data are selectively analyzed. , Both nonselective MS 1 and user-defined MS 2 diagnostic ions (of known analytes/substructures) are used as opposed to de novo structural dereplication for NTA. Suspect screening can leverage community-based chemical databases and spectral libraries (with diagnostic information) to screen and annotate compounds, including spectral database screening, substructure-guided screening, derivatization-assisted screening, etc . Since these libraries are “crowd-sourced” or developed by well-funded institutions/enterprises, they are substantially larger than in-house libraries while maintaining a level of confidence from chemical standards and curation, as represented by the NIST/WILEY GC Library 2023 (>2 million spectra) and mzCloud , (>12 million spectra).…”

“…Suspect screening can leverage community-based chemical databases and spectral libraries (with diagnostic information) to screen and annotate compounds, including spectral database screening, substructure-guided screening, derivatization-assisted screening, etc. 239 Since these libraries are “crowd-sourced” or developed by well-funded institutions/enterprises, they are substantially larger than in-house libraries while maintaining a level of confidence from chemical standards and curation, as represented by the NIST/WILEY GC Library 2023 (>2 million spectra) and mzCloud 240 , 241 (>12 million spectra). Suspect screening thus emerges as an avenue to expand analytical coverages (from targeted analyses) with generally higher annotation confidence than non-targeted approaches.…”