Deep Learning-Enabled MS/MS Spectrum Prediction Facilitates Automated Identification Of Novel Psychoactive Substances

Author:

Wang Fei12ORCID,Pasin Daniel3ORCID,Skinnider Michael A.456ORCID,Liigand Jaanus78ORCID,Kleis Jan-Niklas9,Brown David1011,Oler Eponine7,Sajed Tanvir7,Gautam Vasuk7,Harrison Stephen10,Greiner Russell12,Foster Leonard J.412ORCID,Dalsgaard Petur Weihe3,Wishart David S.17131415ORCID

Affiliation:

1. Department of Computing Science, University of Alberta, Edmonton, Alberta T6G 2E8, Canada

2. Alberta Machine Intelligence Institute, Edmonton, Alberta T5J 3B1, Canada

3. Section of Forensic Chemistry, Department of Forensic Medicine, University of Copenhagen, Copenhagen 2100, Denmark

4. Michael Smith Laboratories, University of British Columbia, Vancouver, British Columbia V6T 1Z4, Canada

5. Lewis-Sigler Institute for Integrative Genomics, Princeton University, Princeton, New Jersey 08544, United States

6. Ludwig Institute for Cancer Research, Princeton University, Princeton, New Jersey 08544, United States

7. Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada

8. Institute of Chemistry, University of Tartu, Tartu 50411, Estonia

9. Institute of Forensic Medicine, Forensic Toxicology, Johannes Gutenberg University Mainz, Mainz 55131, Germany

10. Forensic Science Laboratory, ChemCentre, Bentley, Western Australia 6102, Australia

11. School of Molecular and Life Sciences, Curtin University, Bentley, Western Australia 6009, Australia

12. Department of Biochemistry and Molecular Biology, University of British Columbia, Vancouver, British Columbia V6T 2A1, Canada

13. Department of Laboratory Medicine and Pathology, University of Alberta, Edmonton, Alberta T6G 1C9, Canada

14. Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, Alberta T6G 2C8, Canada

15. Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States

Funder

Canadian Institutes of Health Research

Genome British Columbia

Alberta Machine Intelligence Institute

Genome Canada

Genome Alberta

Natural Sciences and Engineering Research Council of Canada

Eesti Teadusagentuur

Publisher

American Chemical Society (ACS)

Subject

Analytical Chemistry

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