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Inter-equipment ongoing validation of microplastic identification by micro-FTIR using optimal resources

2026-08Artigo científico Acesso aberto
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datacite.subject.fosEngenharia e Tecnologia::Engenharia dos Materiais
datacite.subject.fosEngenharia e Tecnologia::Engenharia do Ambiente
datacite.subject.sdg06:Água Potável e Saneamento
datacite.subject.sdg11:Cidades e Comunidades Sustentáveis
datacite.subject.sdg12:Produção e Consumo Sustentáveis
dc.contributor.authorFernandes, Rafaela
dc.contributor.authorMiclea, Paul-Tiberiu
dc.contributor.authorROSSI, Andrea Mario
dc.contributor.authorGiovannozzi, Andrea M.
dc.contributor.authorPutzu, Mara
dc.contributor.authorMorgado, Vanessa
dc.contributor.authorPalma, Carla
dc.contributor.authorAlmeida, José Miguel
dc.contributor.authorPedro, Matilde São
dc.contributor.authorDrago, Claudia
dc.contributor.authorQuendera, Raquel Maria Pina Amaral
dc.contributor.authorPellegrino, Olivier
dc.contributor.authorBettencourt da Silva, Ricardo
dc.date.accessioned2026-09-09T13:39:38Z
dc.date.available2026-09-09T13:39:38Z
dc.date.issued2026-08
dc.description.abstractABSTRACT: FTIR is widely used for identifying microplastics due to its performance and affordable equipment. However, there is a need for a universal method for the automatic identification of microplastics by FTIR, robust to different spectra collection conditions, and capable of adapting to the diversity of particle spectra. This research presents a method for developing a reliable and simple algorithm for inter-instrumental microplastic identification using micro-FTIR. Spectra collected from different equipments and settings across various laboratories, from microparticles previously confirmed as PET (positive cases) and non-PET (negative cases), were compared with a PET reference using multiple algorithms (match methods) based on six weighted and unweighted correlation coefficients. After excluding low signal-to-noise spectra with a newly developed universal algorithm, the 5th percentile of the match values for positive cases, estimated using a robust bootstrap method, was used as a minimum match (P5 & raquo;P) to ensure a 95% true positive rate (TP). Assuming a normal distribution of the match values for negative cases, the false positive rate (FP) was calculated. The best method identified uses an unweighted correlation of differentiated signals, resulting in a P5 & raquo;P = 0.4140 and FP = 0.0005% for spectra with a minimum signal-to-noise ratio of three. This identification performance, estimated from 117 spectra, is statistically equivalent to that observed from the identification of 405 additional particles using the validated method, at a 99% confidence level set by the Clopper-Pearson method, thereby extending the method's applicability to 522 particles. The developed method for PET identification by FTIR is robust across various acquisition conditions and instruments, was implemented in a user-friendly MS Excel spreadsheet, and can be easily tested with more particles and different instrumental settings. The validity of the identification algorithm and the defined criteria cannot be extrapolated to a different reality with respect to spectral collection conditions and the diversity of negative cases without a prior performance assessment.eng
dc.identifier.citationFernandes, R., Miclea, P. T., Rossi, Andrea, A. M., Giovannozzi, M., Putzu, M., Morgado, V., Palma, C., Almeida, J., Pedro, M. S., Drago, C., Quendera, R., Pellegrino, O., & Silva, Ricardo J. N. (2026). Inter-equipment ongoing validation of microplastic identification by micro-FTIR using optimal resources. In: Environmental Science: Advances, 2026; vol. 5 (8), pp. 2026–2032. https://doi.org/10.1039/d6va00098c
dc.identifier.doi10.1039/d6va00098c
dc.identifier.eissn2754-7000
dc.identifier.urihttp://hdl.handle.net/10400.9/6435
dc.language.isoeng
dc.peerreviewedyes
dc.publisherRoyal Society of Chemistry
dc.relationCentro de Química Estrutural
dc.relationInstitute of Molecular Sciences
dc.relation.hasversionhttps://pubs.rsc.org/va/article/5/8/2026/1268900/Inter-equipment-ongoing-validation-of-microplastic
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/
dc.subjectMaterials
dc.subjectMicroplastics
dc.subjectMicro-FTIR
dc.titleInter-equipment ongoing validation of microplastic identification by micro-FTIR using optimal resourceseng
dc.typejournal article
dspace.entity.typePublication
oaire.awardNumberUIDB/00100/2020
oaire.awardNumberLA/P/0056/2020
oaire.awardTitleCentro de Química Estrutural
oaire.awardTitleInstitute of Molecular Sciences
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00100%2F2020/PT
oaire.awardURIhttp://hdl.handle.net/10400.9/6434
oaire.citation.endPage2032
oaire.citation.issue8
oaire.citation.startPage2026
oaire.citation.titleEnvironmental Science: Advances
oaire.citation.volume5
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStreamConcurso para Atribuição do Estatuto e Financiamento de Laboratórios Associados (LA)
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameFernandes
person.familyNameMiclea
person.familyNameROSSI
person.familyNamePutzu
person.familyNameMorgado
person.familyNamePalma
person.familyNameAlmeida
person.familyNameQuendera
person.familyNamePellegrino
person.familyNameBettencourt da Silva
person.givenNameRafaela
person.givenNamePaul-Tiberiu
person.givenNameAndrea Mario
person.givenNameMara
person.givenNameVanessa
person.givenNameCarla
person.givenNameJosé Miguel
person.givenNameRaquel Maria Pina Amaral
person.givenNameOlivier
person.givenNameRicardo
person.identifier.orcid0009-0000-5997-8925
person.identifier.orcid0000-0001-8979-0042
person.identifier.orcid0000-0001-5638-7978
person.identifier.orcid0009-0001-1567-9883
person.identifier.orcid0000-0002-3888-9154
person.identifier.orcid0000-0001-5215-7120
person.identifier.orcid0009-0002-7099-0436
person.identifier.orcid0000-0001-6827-1550
person.identifier.orcid0000-0003-4167-1647
person.identifier.orcid0000-0003-1990-3472
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
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