Guidelines and considerations for building multidimensional libraries for untargeted MS-based metabolomics.
Katyeny Manuela da SilvaMaria van de LavoirRani RobeynsElias IturrospeLisa VerheggenAdrian CovaciAlexander L N van NuijsPublished in: Metabolomics : Official journal of the Metabolomic Society (2022)
The outcome was an open-access available NIST format metabolite library (.msp) with multidimensional information. The library was used to evaluate CCS prediction tools, MS/MS spectra heterogeneities (e.g., multiple adducts, in-source fragmentation, radical fragment ions using collision-induced dissociation), and the reporting of RT.
Keyphrases
- mass spectrometry
- ms ms
- liquid chromatography
- high glucose
- diabetic rats
- high performance liquid chromatography
- liquid chromatography tandem mass spectrometry
- gas chromatography
- multiple sclerosis
- clinical practice
- quantum dots
- adverse drug
- density functional theory
- health information
- plasmodium falciparum
- high resolution mass spectrometry
- oxidative stress
- gas chromatography mass spectrometry
- endothelial cells
- social media