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• W3199676206 abstract "Deciding whether the mass spectra of seized drug evidence and a reference standard are measurements of two different compounds is a central challenge in forensic chemistry. Normally, an analyst will collect mass spectra from the sample and a reference standard under identical conditions, compute a mass spectral similarity score, and make a judgment about the sample using both the similarity score and their visual interpretation of the spectra. This approach is inherently subjective and not ideal when a rapid assessment of several samples is necessary. Making decisions using only the score and a threshold value greatly improves analysis throughput and removes analyst-to-analyst subjectivity, but selecting an appropriate threshold is itself a nontrivial task. In this paper, we describe and evaluate the min-max test-a simple and objective method for classifying mass spectra that leverages replicate measurements from each sample to remove analyst subjectivity. We demonstrate that the min-max test has an intuitive interpretation for decision-making, and its performance exceeds thresholding with similarity scores even when the best performing threshold for a fixed dataset is prescribed. Determining whether the underlying framework of the min-max test can incorporate retention indices for objectively deciding whether spectra are measurements of the same compound is an ongoing work." @default.
• W3199676206 created "2021-09-27" @default.
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• W3199676206 date "2021-09-23" @default.
• W3199676206 modified "2023-10-14" @default.
• W3199676206 title "The Min-Max Test: An Objective Method for Discriminating Mass Spectra" @default.
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• W3199676206 doi "https://doi.org/10.1021/acs.analchem.1c03053" @default.
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