Automated baseline correction evaluation score for Raman spectroscopy

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dc.contributor.authorInnocente, Simone
dc.contributor.authorVisentin, A.
dc.contributor.authorAndersson-Engels, S.
dc.contributor.authorKomolibus, K.
dc.contributor.authorGautam, R.
dc.contributor.funderEuropean Regional Development Fund, ERDF
dc.contributor.funderScience Foundation Ireland, SFI, 12/RC/2289-P2
dc.date.accessioned2026-05-13T11:00:01Z
dc.date.available2026-05-13T11:00:01Z
dc.date.issued2026-04-23
dc.description.abstractRaman spectroscopy is a noninvasive technique providing detailed molecular insights into tissue composition, enabling applications in diagnostics and therapy monitoring. However, Raman signals are inherently weak and prone to superimposed background signals, making baseline correction, a critical step to remove background signals, essential. Typically, experts assess the quality of baseline fitting visually, which is subjective, time-consuming, and impractical with large clinical data sets. To address this, we propose the IS (Integrity Spectrum) Score, a quantitative and automatic metric that evaluates baseline correction quality directly from Raman spectra. The algorithm leverages several spectral properties: it measures the distance between the baseline and the band’s prominence, quantifies the Raman shift distances within band edges using a band prominence–proportional factor, compares area-under-the-curve differences between the raw spectrum and an intentionally overfitted baseline, and counts dips where the baseline rises above the spectral curve. These combined indicators capture both underfitting and overfitting behaviors without requiring ground truth labels or manual inspection. Results obtained using complex two-layered blood cell data sets show a strong correlation between IS-Score and expert evaluations, while substantially reducing the time required from experts. This method supports multicenter studies by facilitating consistent baseline correction, reducing labor, and minimizing subjective bias, ultimately enhancing the reliability and comparability of Raman data for clinical research.en
dc.description.sponsorshipThis publication has emanated from research conducted with the financial support of Taighde ́ Eireann–Research Ireland primarily (Grant No. 22/RP 2TF/10293) and secondarily by SFI (Grant No. 12/RC/2289-P2) cofounded under the European Regional Development Fund. For the purpose of Open Access, the author has applied a CC BY public copyright license to any author-accepted manuscript version arising from this submission. All the images used in the manuscript were created entirely by the authors
dc.description.sponsorshiptherefore, no external permission is required. Icons made by smashingstocks from Flaticon.com.
dc.description.versionPublished Version
dc.format.extent12
dc.format.mimetypeapplication/pdfen
dc.identifier.authororcidInnocente, Simone
dc.identifier.authororcidVisentin, A.§0000-0003-3702-4826
dc.identifier.authororcidAndersson-Engels, S.§0000-0001-5640-3122
dc.identifier.authororcidKomolibus, K.§0000-0003-4545-6100
dc.identifier.authororcidGautam, R.§0000-0002-1176-8491
dc.identifier.citationInnocente, S, Visentin, A, Andersson-Engels, S, Komolibus, K & Gautam, R 2026, 'Automated baseline correction evaluation score for Raman spectroscopy', ACS Omega, vol. 11, no. 17, pp. 25057-25068. https://doi.org/10.1021/acsomega.5c09870
dc.identifier.doi10.1021/acsomega.5c09870
dc.identifier.endpage25068
dc.identifier.issn2470-1343
dc.identifier.issued17
dc.identifier.journaltitleACS Omega
dc.identifier.otherRIS: urn:F6EB01B03D83CEE800E597ADBADF3C2D
dc.identifier.otherORCID: /0000-0003-4545-6100/work/214602126
dc.identifier.otherORCID: /0000-0002-1176-8491/work/214602367
dc.identifier.otherORCID: /0000-0003-3702-4826/work/214602499
dc.identifier.otherORCID: /0000-0001-5640-3122/work/214602526
dc.identifier.startpage25057
dc.identifier.urihttps://hdl.handle.net/10468/18751
dc.identifier.volume11
dc.language.isoen
dc.publisherAmerican Chemical Society
dc.relation.urihttps://www.scopus.com/pages/publications/105037855058
dc.relation.urihttps://www.scopus.com/pages/publications/105037855058?origin=resultslist
dc.rightsPublisher Copyright: © 2026 The Authors. Published by American Chemical Society.
dc.rights.accessrightsopen access
dc.rights.licensenameAttribution 4.0 International
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/
dc.statusPeer reviewed
dc.subjectAlgorithms
dc.subjectFluorescence
dc.subjectPolymers
dc.subjectQuality management
dc.subjectRaman Spectroscopy
dc.subject[ComputerScience]
dc.subject[Insight]
dc.subject[Physics]
dc.subject[TyndallPhotonics]
dc.titleAutomated baseline correction evaluation score for Raman spectroscopyen
dc.typeArticle (peer-reviewed)
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