How to perform spectrum-based LC-HR-MS screening for more than 1,000 NPS with HighResNPS consensus fragment ions.

Anders Bork Davidsen Marie MardalKristian LinnetPetur Weihe Dalsgaard

Published in: PloS one (2020)

The fractional intensity assignment was slightly more advantageous than the absolute assignment. It was selective between proposed candidates, showed a high identification rate and had an overall higher fragmentation scoring. The candidates proposed by the HighResNPS library spectra comparison simplify the determination of NPS for researchers and toxicologists. The database provides free monthly updates of consensus spectra, thereby enabling laboratories to stay at the forefront of NPS screening by LC-HR-MS with spectra screening software.

Keyphrases

mass spectrometry
multiple sclerosis
density functional theory
ms ms
clinical practice
liquid chromatography
oxide nanoparticles
high intensity
adverse drug
high resolution
molecularly imprinted
electronic health record
bioinformatics analysis