{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,31]],"date-time":"2026-08-31T23:14:53Z","timestamp":1788218093859,"version":"build-2803163510"},"reference-count":29,"publisher":"MDPI AG","issue":"3","license":[{"start":{"date-parts":[[2022,3,4]],"date-time":"2022-03-04T00:00:00Z","timestamp":1646352000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Metabolites"],"abstract":"<jats:p>Automated programs that carry out targeted metabolite identification and quantification using proton nuclear magnetic resonance spectra can overcome time and cost barriers that limit metabolomics use. However, their performance needs to be comparable to that of an experienced spectroscopist. A previously analyzed pediatric sepsis data set of serum samples was used to compare results generated by the automated programs rDolphin and BATMAN with the results obtained by manual profiling for 58 identified metabolites. Metabolites were selected using Student\u2019s t-tests and evaluated with several performance metrics. The manual profiling results had the highest performance metrics values, especially for sensitivity (76.9%), area under the receiver operating characteristic curve (0.90), precision (62.5%), and testing accuracy based on a neural net (88.6%). All three approaches had high specificity values (77.7\u201386.7%). Manual profiling by an expert spectroscopist outperformed two open-source automated programs, indicating that further development is needed to achieve acceptable performance levels.<\/jats:p>","DOI":"10.3390\/metabo12030227","type":"journal-article","created":{"date-parts":[[2022,3,6]],"date-time":"2022-03-06T20:40:02Z","timestamp":1646599202000},"page":"227","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":6,"title":["Comparison of Two Automated Targeted Metabolomics Programs to Manual Profiling by an Experienced Spectroscopist for 1H-NMR Spectra"],"prefix":"10.3390","volume":"12","author":[{"given":"Xiangyu","family":"Wang","sequence":"first","affiliation":[{"name":"Department of Mathematics and Statistics, University of Calgary, Calgary, AB T2N 1N4, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7842-6656","authenticated-orcid":false,"given":"Beata","family":"Mickiewicz","sequence":"additional","affiliation":[{"name":"Department of Pediatrics, Cumming School of Medicine and Alberta Children\u2019s Hospital Research Institute, University of Calgary, Calgary, AB T2N 4N1, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6781-4186","authenticated-orcid":false,"given":"Graham C.","family":"Thompson","sequence":"additional","affiliation":[{"name":"Departments of Pediatrics and Emergency Medicine, Cumming School of Medicine, University of Calgary, Calgary, AB T2N 4N1, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ari R.","family":"Joffe","sequence":"additional","affiliation":[{"name":"Department of Pediatrics, Division of Pediatric Critical Care, University of Alberta, Edmonton, AB T6G 1C9, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Jaime","family":"Blackwood","sequence":"additional","affiliation":[{"name":"Department of PICU and Critical Care, Alberta Children\u2019s Hospital, Alberta Health Services, Calgary, AB T3B 6A8, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Hans J.","family":"Vogel","sequence":"additional","affiliation":[{"name":"Department of Biological Sciences, Faculty of Science, University of Calgary, Calgary, AB T2N 1N4, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7499-1861","authenticated-orcid":false,"given":"Karen A.","family":"Kopciuk","sequence":"additional","affiliation":[{"name":"Departments of Community Health Sciences, Mathematics and Statistics, and Oncology, University of Calgary, Calgary, AB T2N 1N4, Canada"},{"name":"Cancer Epidemiology and Prevention Research, Alberta Health Sciences, Calgary, AB T2S 3C3, Canada"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,3,4]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"4430","DOI":"10.1021\/ac060209g","article-title":"Targeted profiling: Quantitative analysis of 1H NMR metabolomics data","volume":"78","author":"Weljie","year":"2006","journal-title":"Anal. 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