{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,6]],"date-time":"2026-01-06T13:16:46Z","timestamp":1767705406805},"reference-count":43,"publisher":"Oxford University Press (OUP)","issue":"13","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2012,7,1]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Motivation: Liquid chromatography\u2013mass spectrometry-based metabolomics has gained importance in the life sciences, yet it is not supported by software tools for high throughput identification of metabolites based on their fragmentation spectra. An algorithm (ISIS: in silico identification software) and its implementation are presented and show great promise in generating in silico spectra of lipids for the purpose of structural identification. Instead of using chemical reaction rate equations or rules-based fragmentation libraries, the algorithm uses machine learning to find accurate bond cleavage rates in a mass spectrometer employing collision-induced dissociation tandem mass spectrometry.<\/jats:p>\n               <jats:p>Results: A preliminary test of the algorithm with 45 lipids from a subset of lipid classes shows both high sensitivity and specificity.<\/jats:p>\n               <jats:p>Contact: \u00a0lars.kangas@pnnl.gov<\/jats:p>\n               <jats:p>Supplementary information: \u00a0Supplementary data are available at Bioinformatics online.<\/jats:p>","DOI":"10.1093\/bioinformatics\/bts194","type":"journal-article","created":{"date-parts":[[2012,5,17]],"date-time":"2012-05-17T15:46:05Z","timestamp":1337269565000},"page":"1705-1713","source":"Crossref","is-referenced-by-count":59,"title":["<i>In silico<\/i> identification software (ISIS): a machine learning approach to tandem mass spectral identification of lipids"],"prefix":"10.1093","volume":"28","author":[{"given":"Lars J.","family":"Kangas","sequence":"first","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA and 5School of Electrical Engineering and Computer Science, Washington State University, Richland, WA 99354, USA"}]},{"given":"Thomas O.","family":"Metz","sequence":"additional","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA and 5School of Electrical Engineering and Computer Science, Washington State University, Richland, WA 99354, USA"}]},{"given":"Giorgis","family":"Isaac","sequence":"additional","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA and 5School of Electrical Engineering and Computer Science, Washington State University, Richland, WA 99354, USA"}]},{"given":"Brian T.","family":"Schrom","sequence":"additional","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA and 5School of Electrical Engineering and Computer Science, Washington State University, Richland, WA 99354, USA"}]},{"given":"Bojana","family":"Ginovska-Pangovska","sequence":"additional","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA and 5School of Electrical Engineering and Computer Science, Washington State University, Richland, WA 99354, USA"}]},{"given":"Luning","family":"Wang","sequence":"additional","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA and 5School of Electrical Engineering and Computer Science, Washington State University, Richland, WA 99354, USA"}]},{"given":"Li","family":"Tan","sequence":"additional","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA and 5School of Electrical Engineering and Computer Science, Washington State University, Richland, WA 99354, USA"}]},{"given":"Robert R.","family":"Lewis","sequence":"additional","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, Richland, WA 99352, USA and 5School of Electrical Engineering and Computer Science, Washington State University, Richland, WA 99354, USA"}]},{"given":"John H.","family":"Miller","sequence":"additional","affiliation":[{"name":"1 Computational and Statistical Analytics Division, 2Biological Sciences Division, 3Chemical, Biological and Physical Sciences Division and 4Chemical and Material Sciences Division, Pacific Northwest National Laboratory, 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