{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["93(39)"],"submitter":["Moorthy AS"],"pubmed_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."],"journal":["Analytical chemistry"],"pagination":["13319-13325"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC9817079"],"repository":["biostudies-literature"],"pubmed_title":["The Min-Max Test: An Objective Method for Discriminating Mass Spectra."],"pmcid":["PMC9817079"],"pubmed_authors":["Sisco E","Moorthy AS"],"additional_accession":[]},"is_claimable":false,"name":"The Min-Max Test: An Objective Method for Discriminating Mass Spectra.","description":"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.","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Oct","modification":"2025-04-21T16:18:40.722Z","creation":"2025-04-21T16:18:40.722Z"},"accession":"S-EPMC9817079","cross_references":{"pubmed":["34555282"],"doi":["10.1021/acs.analchem.1c03053"]}}