Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy

Detalhes bibliográficos
Autor(a) principal: Sampaio, Pedro
Data de Publicação: 2021
Outros Autores: Calado, Cecília
Tipo de documento: Artigo
Idioma: eng
Título da fonte: Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
Texto Completo: http://hdl.handle.net/10400.21/13223
Resumo: Saccharomyces cerevisiae is a widely studied and highly utilized eukaryotic organism, ideally suited to high throughput metabolic analysis, being a powerful model for understanding basic cell biology. This study compares the models developed by two supervised methods, such as the partial least squares-discriminant analysis (PLS-DA) and soft independent modeling of class analogy (SIMCA), using mid-infrared (MIR) spectra registered during the growth of S. cerevisiae in bioreactor. The spectra were analyzed using the principal component analysis (PCA), with resolution in five different classes, which were well defined in terms of their biochemical parameters. The SIMCA model showed a significant fitting, 99%, validation, 98%, and prediction parameters, 97%, comparatively with PLS-DA model. Regarding accuracy, sensitivity, and specificity parameters, a value between 83% and 100% was achieved for both methods, but the SIMCA method showed significant specificity and sensitivity values, 98%-100%, representing a suitable classification tool of yeast cells. According to these results, the MIR spectra associated with chemometric tools can be considered a valued strategy for a classification and detailed analysis for an accurate control, allowing to predict the evolution of the corrected process in advance, avoiding losses of time and costs associated with new fermentations, identifying a significant number of samples in any biotechnological process.
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spelling Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopyChemometricsMid-infrared spectroscopyPartial least squares-discriminant analysisPrincipal component analysisSoft independent modeling of class analogiesSaccharomyces cerevisiae is a widely studied and highly utilized eukaryotic organism, ideally suited to high throughput metabolic analysis, being a powerful model for understanding basic cell biology. This study compares the models developed by two supervised methods, such as the partial least squares-discriminant analysis (PLS-DA) and soft independent modeling of class analogy (SIMCA), using mid-infrared (MIR) spectra registered during the growth of S. cerevisiae in bioreactor. The spectra were analyzed using the principal component analysis (PCA), with resolution in five different classes, which were well defined in terms of their biochemical parameters. The SIMCA model showed a significant fitting, 99%, validation, 98%, and prediction parameters, 97%, comparatively with PLS-DA model. Regarding accuracy, sensitivity, and specificity parameters, a value between 83% and 100% was achieved for both methods, but the SIMCA method showed significant specificity and sensitivity values, 98%-100%, representing a suitable classification tool of yeast cells. According to these results, the MIR spectra associated with chemometric tools can be considered a valued strategy for a classification and detailed analysis for an accurate control, allowing to predict the evolution of the corrected process in advance, avoiding losses of time and costs associated with new fermentations, identifying a significant number of samples in any biotechnological process.WileyRCIPLSampaio, PedroCalado, Cecília2021-04-22T14:40:52Z2021-03-022021-03-02T00:00:00Zinfo:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articleapplication/pdfhttp://hdl.handle.net/10400.21/13223engSAMPAIO, Pedro Sousa; CALADO, Cecília R. C. – Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy. Journal of Chemometrics. ISSN 0886-9383. Vol. 35, N.º 5 (2021), pp. 1-130886-938310.1002/cem.33401099-128Xmetadata only accessinfo:eu-repo/semantics/openAccessreponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)instname:Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãoinstacron:RCAAP2023-08-03T10:07:35Zoai:repositorio.ipl.pt:10400.21/13223Portal AgregadorONGhttps://www.rcaap.pt/oai/openaireopendoar:71602024-03-19T20:21:12.787285Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informaçãofalse
dc.title.none.fl_str_mv Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy
title Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy
spellingShingle Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy
Sampaio, Pedro
Chemometrics
Mid-infrared spectroscopy
Partial least squares-discriminant analysis
Principal component analysis
Soft independent modeling of class analogies
title_short Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy
title_full Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy
title_fullStr Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy
title_full_unstemmed Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy
title_sort Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy
author Sampaio, Pedro
author_facet Sampaio, Pedro
Calado, Cecília
author_role author
author2 Calado, Cecília
author2_role author
dc.contributor.none.fl_str_mv RCIPL
dc.contributor.author.fl_str_mv Sampaio, Pedro
Calado, Cecília
dc.subject.por.fl_str_mv Chemometrics
Mid-infrared spectroscopy
Partial least squares-discriminant analysis
Principal component analysis
Soft independent modeling of class analogies
topic Chemometrics
Mid-infrared spectroscopy
Partial least squares-discriminant analysis
Principal component analysis
Soft independent modeling of class analogies
description Saccharomyces cerevisiae is a widely studied and highly utilized eukaryotic organism, ideally suited to high throughput metabolic analysis, being a powerful model for understanding basic cell biology. This study compares the models developed by two supervised methods, such as the partial least squares-discriminant analysis (PLS-DA) and soft independent modeling of class analogy (SIMCA), using mid-infrared (MIR) spectra registered during the growth of S. cerevisiae in bioreactor. The spectra were analyzed using the principal component analysis (PCA), with resolution in five different classes, which were well defined in terms of their biochemical parameters. The SIMCA model showed a significant fitting, 99%, validation, 98%, and prediction parameters, 97%, comparatively with PLS-DA model. Regarding accuracy, sensitivity, and specificity parameters, a value between 83% and 100% was achieved for both methods, but the SIMCA method showed significant specificity and sensitivity values, 98%-100%, representing a suitable classification tool of yeast cells. According to these results, the MIR spectra associated with chemometric tools can be considered a valued strategy for a classification and detailed analysis for an accurate control, allowing to predict the evolution of the corrected process in advance, avoiding losses of time and costs associated with new fermentations, identifying a significant number of samples in any biotechnological process.
publishDate 2021
dc.date.none.fl_str_mv 2021-04-22T14:40:52Z
2021-03-02
2021-03-02T00:00:00Z
dc.type.status.fl_str_mv info:eu-repo/semantics/publishedVersion
dc.type.driver.fl_str_mv info:eu-repo/semantics/article
format article
status_str publishedVersion
dc.identifier.uri.fl_str_mv http://hdl.handle.net/10400.21/13223
url http://hdl.handle.net/10400.21/13223
dc.language.iso.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv SAMPAIO, Pedro Sousa; CALADO, Cecília R. C. – Comparison of partial least squares-discriminant analysis and soft independent modeling of class analogy methods for classification of Saccharomyces cerevisiae cells based on mid-infrared spectroscopy. Journal of Chemometrics. ISSN 0886-9383. Vol. 35, N.º 5 (2021), pp. 1-13
0886-9383
10.1002/cem.3340
1099-128X
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dc.publisher.none.fl_str_mv Wiley
publisher.none.fl_str_mv Wiley
dc.source.none.fl_str_mv reponame:Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
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collection Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos)
repository.name.fl_str_mv Repositório Científico de Acesso Aberto de Portugal (Repositórios Cientìficos) - Agência para a Sociedade do Conhecimento (UMIC) - FCT - Sociedade da Informação
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