Data for: Expert Algorithm for Substance Identification (EASI) using Mass Spectrometry: Parts I and II. J. Am. Soc. Mass Spectrom., 2023, Vol 34(7), 1428-1447.

Published: 5 March 2024| Version 1 | DOI: 10.17632/4b4fry23r3.1
Contributor:
Glen P. Jackson

Description

Fragment ion abundances for 20 m/z values for 1019 EI-MS spectra, including 303 replicates of cocaine and 10 replicates of cocaine diastereomers. Data are normalized to the base peak in each case. The data helps show the variance observed in operational crime labs over the course of several months for different drug standards. Details on data acquisition parameters etc. are provided in the two publications: 1) G. P. Jackson, S.A. Mehnert, J. T. Davidson, B. D. Lowe, E. A. Ruiz, J. R. King, "Expert Algorithm for Substance Identification (EASI) using Mass Spectrometry: Part I. Statistical Foundations in Unimolecular Reaction Rate Theory," J. Am. Soc. Mass Spectrom. 2023, 34(7), 1235-1247. https://doi.org/10.1021/jasms.3c00089 2) S.A. Mehnert, J. T. Davidson, A. Adeoye, B. D. Lowe, E. A. Ruiz, J.R. King, G. P. Jackson, "Expert Algorithm for Substance Identification (EASI) using Mass Spectrometry: Part II. Application to the Identification of Cocaine on Different Instruments using Binary Classification Models," J. Am. Soc. Mass Spectrom. 2023, 34(7), 1248-1262. https://doi.org/10.1021/jasms.3c00090

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Institutions

West Virginia University

Categories

Mass Spectrometry, Drugs Toxicology, Forensic Analysis, Gas Chromatography Mass Spectrometry, Illicit Drugs Toxicology

Funding

National Institute of Justice

15PNIJ-21-GG-04179-COAP

Licence