{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,6]],"date-time":"2026-09-06T04:04:17Z","timestamp":1788667457036,"version":"build-2803163510"},"reference-count":31,"publisher":"Wiley","issue":"4","license":[{"start":{"date-parts":[[2025,11,30]],"date-time":"2025-11-30T00:00:00Z","timestamp":1764460800000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100004040","name":"KU Leuven","doi-asserted-by":"publisher","award":["IDN\/24\/013"],"award-info":[{"award-number":["IDN\/24\/013"]}],"id":[{"id":"10.13039\/501100004040","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100004040","name":"KU Leuven","doi-asserted-by":"publisher","award":["iBOF\/23\/064"],"award-info":[{"award-number":["iBOF\/23\/064"]}],"id":[{"id":"10.13039\/501100004040","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003130","name":"Fonds Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["TBM T001725N"],"award-info":[{"award-number":["TBM T001725N"]}],"id":[{"id":"10.13039\/501100003130","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003130","name":"Fonds Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["TBM T001919N"],"award-info":[{"award-number":["TBM T001919N"]}],"id":[{"id":"10.13039\/501100003130","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100003130","name":"Fonds Wetenschappelijk Onderzoek","doi-asserted-by":"publisher","award":["11K5623N"],"award-info":[{"award-number":["11K5623N"]}],"id":[{"id":"10.13039\/501100003130","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100012331","name":"Agentschap Innoveren en Ondernemen","doi-asserted-by":"publisher","award":["CSBO HBC.2021.0076"],"award-info":[{"award-number":["CSBO HBC.2021.0076"]}],"id":[{"id":"10.13039\/100012331","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100011091","name":"FOD Volksgezondheid, Veiligheid van de Voedselketen en Leefmilieu","doi-asserted-by":"publisher","award":["AI\u2010943"],"award-info":[{"award-number":["AI\u2010943"]}],"id":[{"id":"10.13039\/501100011091","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["analyticalsciencejournals.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Rapid Comm Mass Spectrometry"],"published-print":{"date-parts":[[2026,2,28]]},"abstract":"<jats:title>ABSTRACT<\/jats:title>\n                  <jats:sec>\n                    <jats:title>Rationale<\/jats:title>\n                    <jats:p>In mass spectrometry measurements, mass shifts may be inadvertently introduced due to instrumental drift and calibration inaccuracies, potentially compromising the accuracy of subsequent data analysis. This work presents a novel, label\u2010free algorithm to improve relative mass alignment between mass spectra. The warping function is modeled as a natural cubic spline, a suitable model for gradual, nonlinear mass shifts.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Methods<\/jats:title>\n                    <jats:p>The algorithm is validated on a dataset generated from human glioblastoma multiforme samples using matrix\u2010assisted laser desorption\/ionization time\u2010of\u2010flight mass spectrometry imaging (MALDI\u2010TOF MSI) and rapid evaporative ionization mass spectrometry (REIMS), and public datasets generated from MALDI\u2010TOF and desorption electrospray ionization (DESI) Orbitrap instruments.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Results<\/jats:title>\n                    <jats:p>The algorithm considerably reduces the mass dispersion of the dataset and improves the similarity to a reference mass spectrum for MALDI\u2010TOF, REIMS and DESI\u2010Orbitrap data. It is demonstrated that the proposed method reliably corrects for severe mass shifts. The algorithm is competitive in speed and mass dispersion reduction compared to MSIWarp, a common method to correct for mass misalignment.<\/jats:p>\n                  <\/jats:sec>\n                  <jats:sec>\n                    <jats:title>Conclusions<\/jats:title>\n                    <jats:p>\n                      This paper presents a novel algorithm to reduce relative mass misalignment for mass spectrometry, validated on an extensive dataset. Thanks to the use of profile data, the peak shapes contribute to the computation of the warping function, and the warping function is approximated in a robust manner. An open\u2010source Python implementation of the proposed methodology will be made accessible on GitHub:\n                      <jats:ext-link xmlns:xlink=\"http:\/\/www.w3.org\/1999\/xlink\" xlink:href=\"https:\/\/github.com\/VanhemelThomas\/psalign\">https:\/\/github.com\/VanhemelThomas\/psalign<\/jats:ext-link>\n                      .\n                    <\/jats:p>\n                  <\/jats:sec>","DOI":"10.1002\/rcm.10172","type":"journal-article","created":{"date-parts":[[2025,12,1]],"date-time":"2025-12-01T05:27:15Z","timestamp":1764566835000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":2,"title":["A Novel Peak\u2010Shape Aware Approach for Mass Alignment in Mass Spectrometry"],"prefix":"10.1002","volume":"40","author":[{"ORCID":"https:\/\/orcid.org\/0009-0003-3306-2101","authenticated-orcid":false,"given":"Thomas","family":"Vanhemel","sequence":"first","affiliation":[{"name":"Department of Electrical Engineering (ESAT), STADIUS Center for Dynamical Systems, Signal Processing and Data Analytics KU Leuven  Leuven Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9154-7543","authenticated-orcid":false,"given":"Melanie","family":"Nijs","sequence":"additional","affiliation":[{"name":"Department of Communication Sciences University of Antwerp  Antwerp Belgium"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0009-0006-7505-0557","authenticated-orcid":false,"given":"Angeliki","family":"Birmpili","sequence":"additional","affiliation":[{"name":"The Maastricht MultiModal Molecular Imaging (M4I) Institute, Division of Imaging Mass Spectrometry (IMS) Maastricht University  Maastricht the Netherlands"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-2922-2953","authenticated-orcid":false,"given":"Tim\u00a0F.\u00a0E.","family":"Hendriks","sequence":"additional","affiliation":[{"name":"The Maastricht MultiModal Molecular Imaging (M4I) Institute, Division of Imaging Mass Spectrometry (IMS) Maastricht University  Maastricht the Netherlands"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6411-2461","authenticated-orcid":false,"given":"Eva","family":"Cuypers","sequence":"additional","affiliation":[{"name":"The Maastricht MultiModal Molecular Imaging (M4I) Institute, Division of Imaging Mass Spectrometry (IMS) Maastricht University  Maastricht the Netherlands"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1154-5028","authenticated-orcid":false,"given":"Bart","family":"De\u00a0Moor","sequence":"additional","affiliation":[{"name":"Department of Electrical Engineering (ESAT), STADIUS Center for Dynamical Systems, Signal Processing and Data Analytics KU Leuven  Leuven Belgium"},{"name":"Fellow IEEE, SIAM, IFAC"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2025,11,30]]},"reference":[{"key":"e_1_2_10_2_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-3-319-54398-7"},{"key":"e_1_2_10_3_1","doi-asserted-by":"publisher","DOI":"10.1021\/ac970888i"},{"key":"e_1_2_10_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.aca.2018.03.031"},{"key":"e_1_2_10_5_1","doi-asserted-by":"publisher","DOI":"10.1002\/pmic.200701146"},{"key":"e_1_2_10_6_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.0c03833"},{"key":"e_1_2_10_7_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00216\u2010021\u201003174\u20101"},{"key":"e_1_2_10_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijms.2006.10.005"},{"key":"e_1_2_10_9_1","doi-asserted-by":"publisher","DOI":"10.1021\/ac011203o"},{"key":"e_1_2_10_10_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.9b04473"},{"key":"e_1_2_10_11_1","doi-asserted-by":"publisher","DOI":"10.1109\/tcbb.2007.1077"},{"key":"e_1_2_10_12_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00216\u2010015\u20108935\u20104"},{"key":"e_1_2_10_13_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.4c00304"},{"key":"e_1_2_10_14_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.0c05071"},{"key":"e_1_2_10_15_1","doi-asserted-by":"publisher","DOI":"10.1145\/358669.358692"},{"key":"e_1_2_10_16_1","doi-asserted-by":"publisher","DOI":"10.1186\/1471\u20102164\u201016\u2010S12\u2010S12"},{"key":"e_1_2_10_17_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41467\u2010021\u201025744\u20108"},{"key":"e_1_2_10_18_1","doi-asserted-by":"publisher","DOI":"10.1007\/978-1-4612-6333-3"},{"key":"e_1_2_10_19_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.analchem.8b05827"},{"key":"e_1_2_10_20_1","doi-asserted-by":"publisher","DOI":"10.1145\/279232.279236"},{"key":"e_1_2_10_21_1","doi-asserted-by":"publisher","DOI":"10.1007\/s13361\u2010013\u20100607\u2010z"},{"key":"e_1_2_10_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acschemneuro.4c00463"},{"key":"e_1_2_10_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/ac101283x"},{"key":"e_1_2_10_24_1","doi-asserted-by":"publisher","DOI":"10.1158\/0008\u20105472.CAN\u201011\u20102465"},{"key":"e_1_2_10_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/S1044\u20100305(98)00069\u20105"},{"key":"e_1_2_10_26_1","doi-asserted-by":"publisher","DOI":"10.1137\/0916069"},{"key":"e_1_2_10_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/pmic.201900146"},{"key":"e_1_2_10_28_1","doi-asserted-by":"publisher","DOI":"10.1007\/s00216\u2010012\u20105841\u2010x"},{"key":"e_1_2_10_29_1","doi-asserted-by":"publisher","DOI":"10.1002\/cem.991"},{"key":"e_1_2_10_30_1","doi-asserted-by":"publisher","DOI":"10.1186\/1471\u20102105\u201012\u2010405"},{"key":"e_1_2_10_31_1","doi-asserted-by":"publisher","DOI":"10.1145\/2833157.2833162"},{"key":"e_1_2_10_32_1","doi-asserted-by":"publisher","DOI":"10.1038\/s41592\u2010019\u20100686\u20102"}],"container-title":["Rapid Communications in Mass Spectrometry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/rcm.10172","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,1,5]],"date-time":"2026-01-05T03:03:46Z","timestamp":1767582226000},"score":1,"resource":{"primary":{"URL":"https:\/\/analyticalsciencejournals.onlinelibrary.wiley.com\/doi\/10.1002\/rcm.10172"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,11,30]]},"references-count":31,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2026,2,28]]}},"alternative-id":["10.1002\/rcm.10172"],"URL":"https:\/\/doi.org\/10.1002\/rcm.10172","archive":["Portico"],"relation":{"has-review":[{"id-type":"doi","id":"10.1002\/RCM.10172\/v1\/review2","asserted-by":"object"},{"id-type":"doi","id":"10.1002\/RCM.10172\/v1\/review1","asserted-by":"object"},{"id-type":"doi","id":"10.1002\/RCM.10172\/v1\/decision1","asserted-by":"object"}]},"ISSN":["0951-4198","1097-0231"],"issn-type":[{"value":"0951-4198","type":"print"},{"value":"1097-0231","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,11,30]]},"assertion":[{"value":"2025-08-14","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-10-31","order":2,"name":"accepted","label":"Accepted","group":{"name":"publication_history","label":"Publication History"}},{"value":"2025-11-30","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e10172"}}