{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,8]],"date-time":"2026-07-08T04:16:54Z","timestamp":1783484214846,"version":"3.55.0"},"reference-count":18,"publisher":"Springer Science and Business Media LLC","issue":"3","license":[{"start":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T00:00:00Z","timestamp":1778889600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"},{"start":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T00:00:00Z","timestamp":1778889600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0"}],"funder":[{"DOI":"10.13039\/100007465","name":"UiT The Arctic University of Norway","doi-asserted-by":"crossref","id":[{"id":"10.13039\/100007465","id-type":"DOI","asserted-by":"crossref"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Metabolomics"],"abstract":"<jats:title>Abstract<\/jats:title>\n                  <jats:sec>\n                    <jats:title>Introduction<\/jats:title>\n                    <jats:p>We present a simple test to assess whether a metabolomics dataset is fit-for-purpose. Current qualitycontrol approaches do not directly evaluate the ability to recover biologically meaningful perturbations.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Objectives<\/jats:title>\n                    <jats:p>To evaluate whether known drug-induced metabolic perturbations can serve as internal benchmarks fordataset quality.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>In a study (the TROMBOLOME study, unrelated to allopurinol therapy), 1,000 serum samples were analyzedwith one targeted and two untargeted metabo lomics panels. Samples were classified as allopurinol-positive (N=19)using detection of allopurinol analytical targets. Endogenous metabolite markers of allopurinol therapy wereevaluated based on hypotheses derived from the literature. Statistical evaluation was performed using Mann\u2013Whitney U-tests.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>The hypothesis of upregulation was supported for xanthine, orotate, and orotidine (p &lt; 0.0001) inallopurinol-positive cases (N = 19). These findings demonstrate repro ducibility of well-characterized metabolicperturbations within the dataset.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusion<\/jats:title>\n                    <jats:p>In the absence of external quality assessment schemes for untargeted metabolomics, such benchmarkscould provide a practical way to evaluate whether datasets are suitable for downstream biological interpretation.The proposed targeted exposomics approach complements traditional QC metrics by assessing biologicalrecoverability.<\/jats:p>\n                  <\/jats:sec>","DOI":"10.1007\/s11306-026-02457-x","type":"journal-article","created":{"date-parts":[[2026,5,16]],"date-time":"2026-05-16T14:29:39Z","timestamp":1778941779000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Benchmarking untargeted metabolomics data quality with allopurinol-induced perturbations"],"prefix":"10.1007","volume":"22","author":[{"given":"Terje","family":"Vasskog","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Pia J.","family":"Heinsvig","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ekaterina","family":"Sharashova","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Terkel","family":"Hansen","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Torbj\u00f8rn N.","family":"Myhre","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marie","family":"Mardal","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2026,5,16]]},"reference":[{"issue":"6","key":"2457_CR1","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1007\/s11306-018-1367-3","volume":"14","author":"D Broadhurst","year":"2018","unstructured":"Broadhurst, D., Goodacre, R., Reinke, S. 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