TY - JOUR

T1 - HighResNPS.com

T2 - An Online Crowd-Sourced HR-MS Database for Suspect and Non-targeted Screening of New Psychoactive Substances

AU - Mardal, Marie

AU - Andreasen, Mette Findal

AU - Mollerup, Christian Brinch

AU - Stockham, Peter

AU - Telving, Rasmus

AU - Thomaidis, Nikolaos S

AU - Diamanti, Konstantina S

AU - Linnet, Kristian

AU - Dalsgaard, Petur Weihe

N1 - © The Author(s) 2019. Published by Oxford University Press. Corrigendum: Journal of Analytical Toxicology, Volume 43, Issue 6, July 2019, Pages e7–e8, 10.1093/jat/bkz049

PY - 2019/9

Y1 - 2019/9

N2 - The number of new psychoactive substances (NPS) is constantly increasing. However, although the number might be large, most NPS have a low prevalence of use, so keeping screening libraries updated with the relevant analytical targets becomes a challenge. One way to ensure sufficient screening coverage is to use shared high resolution-mass spectrometry (HR-MS) databases, such as HighResNPS.com: a free, online, spreadsheet-format, crowd-sourced HR-MS database for NPS screening. The aims of this study were (i) to present the database to the scientific community and (ii) to verify that the HighResNPS database can be utilized in suspect screening workflows for LC-HR-MS instruments and software from four different instrument vendors. A sample was spiked with 10 NPS, and participating laboratories then analyzed the sample with their respective HR-MS vendor platforms and the HighResNPS database. The HighResNPS data were obtained via a spreadsheet converted to fit the import specifications of the different vendor platforms. Suspect screening was performed using LC-HR-MS vendor platforms from Thermo Fisher, Waters, Bruker and Agilent. All 10 NPS were identified in at least three workflows used for the four different vendor platforms. Multiple users have submitted data to HighResNPS for the same NPS, which resulted in multiple true-positive identifications for these NPS. Suspect screening with LC-HR-MS can be based on diagnostic fragment ions reported by users of different vendor platforms and can support NPS identification in biological samples and/or seizure analyses when no reference standard is available in-house. The present work clearly demonstrates that HighResNPS data is compatible with instruments and screening software from at least four different vendor platforms. The database can thus serve as a useful add-on in LC-HR-MS screening workflows.

AB - The number of new psychoactive substances (NPS) is constantly increasing. However, although the number might be large, most NPS have a low prevalence of use, so keeping screening libraries updated with the relevant analytical targets becomes a challenge. One way to ensure sufficient screening coverage is to use shared high resolution-mass spectrometry (HR-MS) databases, such as HighResNPS.com: a free, online, spreadsheet-format, crowd-sourced HR-MS database for NPS screening. The aims of this study were (i) to present the database to the scientific community and (ii) to verify that the HighResNPS database can be utilized in suspect screening workflows for LC-HR-MS instruments and software from four different instrument vendors. A sample was spiked with 10 NPS, and participating laboratories then analyzed the sample with their respective HR-MS vendor platforms and the HighResNPS database. The HighResNPS data were obtained via a spreadsheet converted to fit the import specifications of the different vendor platforms. Suspect screening was performed using LC-HR-MS vendor platforms from Thermo Fisher, Waters, Bruker and Agilent. All 10 NPS were identified in at least three workflows used for the four different vendor platforms. Multiple users have submitted data to HighResNPS for the same NPS, which resulted in multiple true-positive identifications for these NPS. Suspect screening with LC-HR-MS can be based on diagnostic fragment ions reported by users of different vendor platforms and can support NPS identification in biological samples and/or seizure analyses when no reference standard is available in-house. The present work clearly demonstrates that HighResNPS data is compatible with instruments and screening software from at least four different vendor platforms. The database can thus serve as a useful add-on in LC-HR-MS screening workflows.

UR - https://academic.oup.com/jat/article/43/6/e7/5523303

U2 - 10.1093/jat/bkz030

DO - 10.1093/jat/bkz030

M3 - Journal article

C2 - 31095696

VL - 43

SP - 520

EP - 527

JO - Journal of Analytical Toxicology

JF - Journal of Analytical Toxicology

SN - 0146-4760

IS - 7

ER -