NPS Data Hub: A web-based community driven analytical data repository for new psychoactive substances

Urbas, Aaron; Schoenberger, Torsten; Corbett, Charlotte A.; Lippa, Katrice A.; Rudolphi, Felix; Robien, Wolfgang

doi:10.1016/j.forc.2018.05.003

Cited by 29 publications

(23 citation statements)

References 7 publications

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“…A comprehensive review describes the application of the "CSEARCH Robot Referee" to questionable structure proposals allowing full automatic revision of them [8]. This strategy has already been implemented into the process of submission of manuscripts for two prominent chemistry journals [9,10]; additionally the quality management of 13 C NMR spectra of a database holding "new psychoactive substances" (NPS Data Hub) [11,12] used by many governmental institutions worldwide, is also based on this concept of computer-assisted peer reviewing to ensure high-quality standards for structural data.…”

Section: Introductionmentioning

confidence: 99%

Computer-assisted peer reviewing of spectral data: the CSEARCH protocol

Robien

2019

Monatsh Chem

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Published spectral data used in the process of structure elucidation of organic compounds cover a wide range of quality including many examples of poor characterization of the structure under investigation. The CSEARCH-Robot-Referee has proven its excellent capabilities in detecting inconsistencies between a given structure proposal and the 13 C NMR spectral data used for determination. The combination of this automatic structure verification tool with subsequent generation of alternative structure proposals allows fully automatic structure revisions. From the examples given here, the urgent need for a repository of already measured NMR spectra allowing automatic peer reviewing of new conclusions drawn from spectral data is clearly shown.

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Section: Introductionmentioning

confidence: 99%

Computer-assisted peer reviewing of spectral data: the CSEARCH protocol

Robien

2019

Monatsh Chem

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“…Resources used for the determination of emerging NPS detection in forensic casework included reports from the EMCDDA, NFLIS, DEA, and NPS Discovery. Analytical resources included NPS Data Hub , Designer Drugs Online Database , and European Project Response . Reddit drug user forums were also used as a resource for anecdotal NPS intelligence with the understanding of its limitations.…”

Section: Methodsmentioning

confidence: 99%

Sample Mining and Data Mining: Combined Real‐Time and Retrospective Approaches for the Identification of Emerging Novel Psychoactive Substances

Krotulski

Varnum

Logan

2019

Journal of Forensic Sciences

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Novel psychoactive substances (NPS) are synthetic drugs that pose serious public health and safety concerns. A multitude of NPS have been identified in the United States, often implicated in forensic investigations. The most common and effective manner for identifying NPS is by use of mass spectrometry and the true utility lies within nontargeted acquisition techniques. During this study, a liquid chromatography quadrupole time‐of‐flight mass spectrometry (LC‐QTOF‐MS) assay was developed, validated, and implemented for forensic toxicology testing. A SCIEX TripleTOF™ 5600 + with SWATH® acquisition was used. Resulting data were compared against an extensive library database containing more than 800 compounds. The LC‐QTOF‐MS assay was applied to the reanalysis of biological sample extracts to discover emergent NPS. More than 3,000 sample extracts were analyzed, and more than 20 emerging NPS were detected for the first time. Among these were isopropyl‐U‐47700, 3,4‐methylenedioxy‐U‐47700, fluorofuranylfentanyl, N‐methyl norfentanyl, 2F‐deschloroketamine, 3,4‐methylenedioxy‐alpha‐PHP, eutylone, and N‐ethyl hexedrone.

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“…to develop community-made or online mass spectral databases for NPS. The best known databases are NPS Data Hub [101] and HighResNPS [102,103] with more than 2800 and 3350 entries, respectively (date accessed: 26 June 2020). The HighResNPS library currently has active users from more than 10 laboratories around the world with the intention to ensure up-to-date analytical information from the moment a specific NPS becomes available to a given participating laboratory [102].…”

Section: Acquisition Modes For Hybrid High Resolution Mass Spectrometmentioning

confidence: 99%

“…The HighResNPS library currently has active users from more than 10 laboratories around the world with the intention to ensure up-to-date analytical information from the moment a specific NPS becomes available to a given participating laboratory [102]. These libraries are available to help and facilitate the screening of NPS and their metabolites [101,[104][105][106].…”

Section: Acquisition Modes For Hybrid High Resolution Mass Spectrometmentioning

confidence: 99%

Perspectives and challenges associated with the determination of new psychoactive substances in urine and wastewater – A tutorial

Bijlsma¹,

Bade

Béen

et al. 2021

Analytica Chimica Acta

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New psychoactive substances (NPS), often designed as (legal) substitutes to conventional illicit drugs, are constantly emerging in the drug market and being commercialized in different ways and forms. Their use continues to cause public health problems and is therefore of major concern in many countries. Monitoring NPS use, however, is arduous and different sources of information are required to get more insight of the prevalence and diffusion of NPS use. The determination of NPS in pooled urine and wastewater has shown great potential, adding a different and complementary light on this issue. However, it also presents analytical challenges and limitations that must be taken into account such as the complexity of the matrices, the high sensitivity and selectivity required in the analytical methods as a consequence of the low analyte concentrations as well as the rapid transience of NPS on the drug market creating a scenario with constantly moving analytical targets. Analytical investigation of NPS in pooled urine and wastewater is based on liquid chromatography hyphenated to mass spectrometry and can follow different strategies: target, suspect and non-target analysis. This work aims to discuss the advantages and disadvantages of the different data acquisition workflows and data exploration approaches in mass spectrometry, but also pays attention to new developments such as ion mobility and the use of in-silico prediction tools to improve the identification capabilities in high-complex samples. This tutorial gives an insight into this emerging topic of current concern, and describes the experience gathered within different collaborations and projects supported by key research articles and illustrative practical examples.

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NPS Data Hub: A web-based community driven analytical data repository for new psychoactive substances

Cited by 29 publications

References 7 publications

Computer-assisted peer reviewing of spectral data: the CSEARCH protocol

Computer-assisted peer reviewing of spectral data: the CSEARCH protocol

Sample Mining and Data Mining: Combined Real‐Time and Retrospective Approaches for the Identification of Emerging Novel Psychoactive Substances

Perspectives and challenges associated with the determination of new psychoactive substances in urine and wastewater – A tutorial

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