- By:
- Cahill, John F; Kertesz, Vilmos ; Kurfman, Emily A
- Journal Name:
- Journal of the American Society for Mass Spectrometry
- Page Number:
- 807-810
- Volume:
- 37
- Issue Number:
- 3
- Publication Date:
- September 1, 2026
- View DOI Listing:
- https://doi.org/10.1021/jasms.5c00401
Abstract
In metabolomics, tandem MS (MS2) fragmentation libraries are important for the identification of unknown features, but generating these libraries takes many valuable hours of instrument and operator time. Here, an immediate droplet-on-demand/open port sampling interface was used to rapidly acquire tandem MS of standards arrayed in a 96-well plate format. A workflow was developed for automated, high-throughput control of MS2 library generation. Pure standard mass spectral libraries were collected on Orbitrap and Q-TOF mass spectrometers for 192 compounds using 6 different collision energies with a throughput of 4 and 7.8 s/spectrum, respectively. Libraries were acquired using different solvent additives, precursor adducts, and ion polarities.
