HighResNPS.com: An Online Crowd-Sourced HR-MS Database for Suspect and Non-targeted Screening of New Psychoactive Substances

Marie Mardal; Mette Findal Andreasen; Christian Brinch Mollerup; Peter Stockham; Rasmus Telving; Nikolaos S Thomaidis; Konstantina S Diamanti; Kristian Linnet; Petur Weihe Dalsgaard

doi:10.1093/jat/bkz030

HighResNPS.com: An Online Crowd-Sourced HR-MS Database for Suspect and Non-targeted Screening of New Psychoactive Substances

Marie Mardal, Mette Findal Andreasen, Christian Brinch Mollerup, Peter Stockham, Rasmus Telving, Nikolaos S Thomaidis, Konstantina S Diamanti, Kristian Linnet, Petur Weihe Dalsgaard

Afdeling for Retskemi

16 Citationer (Scopus)

17 Downloads (Pure)

Abstract

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.

Originalsprog	Engelsk
Tidsskrift	Journal of Analytical Toxicology
Vol/bind	43
Udgave nummer	7
Sider (fra-til)	520-527
ISSN	0146-4760
DOI	https://doi.org/10.1093/jat/bkz030
Status	Udgivet - 16 maj 2019

Adgang til dokumentet

10.1093/jat/bkz030Licens: CC BY-NC

HighResNPS.comForlagets udgivne version, 517 KBLicens: CC BY-NC

Citationsformater

@article{37e47be80ed44d5787dfc866c7a5e465,

title = "HighResNPS.com: An Online Crowd-Sourced HR-MS Database for Suspect and Non-targeted Screening of New Psychoactive Substances",

abstract = "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.",

author = "Marie Mardal and Andreasen, {Mette Findal} and Mollerup, {Christian Brinch} and Peter Stockham and Rasmus Telving and Thomaidis, {Nikolaos S} and Diamanti, {Konstantina S} and Kristian Linnet and Dalsgaard, {Petur Weihe}",

note = "{\textcopyright} The Author(s) 2019. Published by Oxford University Press.",

year = "2019",

month = may,

day = "16",

doi = "10.1093/jat/bkz030",

language = "English",

volume = "43",

pages = "520--527",

journal = "Journal of Analytical Toxicology",

issn = "0146-4760",

publisher = "Oxford University Press",

number = "7",

}

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

PY - 2019/5/16

Y1 - 2019/5/16

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.

U2 - 10.1093/jat/bkz030

DO - 10.1093/jat/bkz030

M3 - Journal article

C2 - 31095696

SN - 0146-4760

VL - 43

SP - 520

EP - 527

JO - Journal of Analytical Toxicology

JF - Journal of Analytical Toxicology

IS - 7

ER -

HighResNPS.com: An Online Crowd-Sourced HR-MS Database for Suspect and Non-targeted Screening of New Psychoactive Substances

Abstract

Adgang til dokumentet

Fingeraftryk

Citationsformater