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

Autor: Wang F; Department of Computing Science, University of Alberta, Edmonton, Alberta T6G 2E8, Canada.; Alberta Machine Intelligence Institute, Edmonton, Alberta T5J 3B1, Canada., Pasin D; Section of Forensic Chemistry, Department of Forensic Medicine, University of Copenhagen, Copenhagen 2100, Denmark., Skinnider MA; Michael Smith Laboratories, University of British Columbia, Vancouver, British Columbia V6T 1Z4, Canada.; Lewis-Sigler Institute for Integrative Genomics, Princeton University, Princeton, New Jersey 08544, United States.; Ludwig Institute for Cancer Research, Princeton University, Princeton, New Jersey 08544, United States., Liigand J; Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada.; Institute of Chemistry, University of Tartu, Tartu 50411, Estonia., Kleis JN; Institute of Forensic Medicine, Forensic Toxicology, Johannes Gutenberg University Mainz, Mainz 55131, Germany., Brown D; Forensic Science Laboratory, ChemCentre, Bentley, Western Australia 6102, Australia.; School of Molecular and Life Sciences, Curtin University, Bentley, Western Australia 6009, Australia., Oler E; Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada., Sajed T; Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada., Gautam V; Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada., Harrison S; Forensic Science Laboratory, ChemCentre, Bentley, Western Australia 6102, Australia., Greiner R; Department of Computing Science, University of Alberta, Edmonton, Alberta T6G 2E8, Canada.; Alberta Machine Intelligence Institute, Edmonton, Alberta T5J 3B1, Canada., Foster LJ; Michael Smith Laboratories, University of British Columbia, Vancouver, British Columbia V6T 1Z4, Canada.; Department of Biochemistry and Molecular Biology, University of British Columbia, Vancouver, British Columbia V6T 2A1, Canada., Dalsgaard PW; Section of Forensic Chemistry, Department of Forensic Medicine, University of Copenhagen, Copenhagen 2100, Denmark., Wishart DS; Department of Computing Science, University of Alberta, Edmonton, Alberta T6G 2E8, Canada.; Department of Biological Sciences, University of Alberta, Edmonton, Alberta T6G 2E9, Canada.; Department of Laboratory Medicine and Pathology, University of Alberta, Edmonton, Alberta T6G 1C9, Canada.; Faculty of Pharmacy and Pharmaceutical Sciences, University of Alberta, Edmonton, Alberta T6G 2C8, Canada.; Biological Sciences Division, Pacific Northwest National Laboratory, Richland, Washington 99354, United States.

Publikováno v: Analytical chemistry [Anal Chem] 2023 Dec 19; Vol. 95 (50), pp. 18326-18334. Date of Electronic Publication: 2023 Dec 04.

Sensitive screening of synthetic cannabinoids using liquid chromatography quadrupole time-of-flight mass spectrometry after solid phase extraction.

Autor: Kleis JN; Institute of Forensic Medicine, Forensic Toxicology, Johannes Gutenberg University Mainz, Mainz, Germany., Hess C; Institute of Forensic Medicine, Forensic Toxicology, Johannes Gutenberg University Mainz, Mainz, Germany., Germerott T; Institute of Forensic Medicine, Forensic Toxicology, Johannes Gutenberg University Mainz, Mainz, Germany., Roehrich J; Institute of Forensic Medicine, Forensic Toxicology, Johannes Gutenberg University Mainz, Mainz, Germany.

Publikováno v: Drug testing and analysis [Drug Test Anal] 2021 Aug; Vol. 13 (8), pp. 1535-1551. Date of Electronic Publication: 2021 May 05.