#40 · Metabolomics

Computational spectral libraries and processing expand untargeted mass spectrometry…

The three preprints share a computational emphasis on compound annotation and data handling in mass spectrometry metabolomics. One generates in-silico tandem mass spectral libraries for 91,231 human-relevant compounds using Google Gemini, released in NIST MSP format for the Blood Exposome and Metabolomics Workbench databases. A second applies XCiMS to collapse LC-IMS-MS 4D data into pseudo-3D for peak detection, quantifying ion mobility benefits in untargeted plasma metabolomics. The third combines 3-nitrophenylhydrazine derivatization with a theoretical spectral library to identify 301 microbiota-related metabolites across five mouse compartments. The new element is the expansion of reference spectra and dimensional processing for untargeted workflows; the items do not report comparative performance outcomes for these approaches.