2019
DOI: 10.1002/cem.3202
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Modified PCA and PLS: Towards a better classification in Raman spectroscopy–based biological applications

Abstract: Raman spectra of biological samples often exhibit variations originating from changes of spectrometers, measurement conditions, and cultivation conditions. Such unwanted variations make a classification extremely challenging, especially if they are more significant compared with the differences between groups to be separated. A classifier is prone to such unwanted variations (ie, intragroup variations) and can fail to learn the patterns that can help separate different groups (ie, intergroup differences). This… Show more

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Cited by 60 publications
(36 citation statements)
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“…Partial least squares (PLS) is an additional dimensionality reductions methodology that considers the correlation between both the dependant and independent variables, unlike PCA which only considers the independent variables [40]. Such methods have also been further developed with modified versions for analysis of Raman spectroscopy, with improved classification shown [41]. Dimensionality reduction could also be explored further through the use of autoencoders, which also consider non-linear contributions, although these require additional computation due to its neural network design [42].…”
Section: Plos Onementioning
confidence: 99%
“…Partial least squares (PLS) is an additional dimensionality reductions methodology that considers the correlation between both the dependant and independent variables, unlike PCA which only considers the independent variables [40]. Such methods have also been further developed with modified versions for analysis of Raman spectroscopy, with improved classification shown [41]. Dimensionality reduction could also be explored further through the use of autoencoders, which also consider non-linear contributions, although these require additional computation due to its neural network design [42].…”
Section: Plos Onementioning
confidence: 99%
“…intergroup differences). Support-vector machines 192 and complex data processing 193,194 are able to provide remarkable results by using dedicated software. On the other hand, the multi-level computational models (PCA-PLS-LDA or PLS-LDA-LDA) that are checked and validated by using data from an independent biological replicate produce high sensitivity and even higher specificity with respect to the prediction based on minor spectral changes.…”
Section: Sers Biosensorsmentioning
confidence: 99%
“…As PCA is an unsupervised technique, the classification does not necessarily relate to the principal component patterns. In this way, it is not prone to overfitting, which is regularly seen with PLS-DA analysis, due to the influence of projecting the data in relation to the best separation of classification groups [ 37 ]. Fig.…”
Section: Resultsmentioning
confidence: 99%