PLS-DA – A MATLAB GUI tool for hard and soft approaches to partial least squares discriminant analysis

Zontov, Y.V.; Rodionova, Oxana Ye.; Kucheryavskiy, Sergey; Pomerantsev, Alexey L.

doi:10.1016/j.chemolab.2020.104064

Cited by 48 publications

(12 citation statements)

References 7 publications

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“…PLS-DA is a useful supervised multivariate tool dealing with complex data: it minimizes background effects and provides an effective descriptive and predictive modelling of the data itself. It has been used in numerous scientific areas such as genomics, pharmaceutical science, lipidomics, proteomics, and many others (Zontov et al, 2020). Figure S3A shows the samples plot for function 1 vs. function 2: as illustrated, the samples of H. neurocalycinum are separated from H. triquetrifolium along the first function of the model.…”

Section: Data Miningmentioning

confidence: 99%

Hypericum triquetrifolium and H. neurocalycinum as Sources of Antioxidants and Multi-Target Bioactive Compounds: A Comprehensive Characterization Combining In Vitro Bioassays and Integrated NMR and LC-MS Characterization by Using a Multivariate Approach

Dall’Acqua

Sinan

et al. 2021

Front. Pharmacol.

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Hypericum triquetrifolium and H. neurocalycinum were evaluated for their phytochemical content and in vitro bioactivity. NMR analyses were performed on the methanol extract of the aerial parts of H. triquetrifolium to establish the main classes of phytoconstituents. Then, LC-DAD-MSn analyses were performed in order to compare the composition of aerial parts and roots extracts of both Hypericum species, obtained using either methanol or water as solvents. Results, processed using multivariate data analysis, showed a significantly higher phenolic content of methanol extracts compared to water extracts, while minor qualitative differences were observed between the two. Distinctive flavonoid and PAC patterns were observed for H. triquetrifolium and H. neurocalycinum, and specific compounds were exclusively detected in one or the other species. Specifically, the phloroglucinols 7-epiclusianone, hyperfirin and hyperforin were present only in H. neurocalycinum, while hyperforin was detected only in H. triquetrifolium. Extracts were assayed using different in vitro tests to evaluate their antioxidant properties and their inhibitory activity against several enzymes, showing significant antioxidant and metal chelating activities. Furthermore, inhibitory properties against acetylcholinesterase, butyrylcholinesterase and tyrosinase were observed. Multivariate approaches were used to correlate biological data with the phytochemical composition of the different extracts. The results, showing positive correlations between specific chemical constituents and the measured bioactivities, represent preliminary data that could guide future studies aimed at isolating bioactive constituents from H. neurocalycinum and H. triquetrifolium for further pharmacological evaluations.

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Section: Data Miningmentioning

confidence: 99%

Hypericum triquetrifolium and H. neurocalycinum as Sources of Antioxidants and Multi-Target Bioactive Compounds: A Comprehensive Characterization Combining In Vitro Bioassays and Integrated NMR and LC-MS Characterization by Using a Multivariate Approach

Dall’Acqua

Sinan

et al. 2021

Front. Pharmacol.

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“…PLS for discriminant analysis (DA), also known as PLSDA was implemented using a MATLAB GUI tool created by Y.V. Zontov and co-authors (Zontov et al, 2020). The results of the PLS models generated are shown in Table 1.…”

Section: Results Of Pls Modelsmentioning

confidence: 99%

“…PLS and SVM are widely used chemometrics for both classification and regression, with their underlying theory documented in many published works including those by Y.V. Zontov et al (2020), andShan Suthaharan (2016).…”

Section: Chemometrics Modeling and Softwarementioning

confidence: 99%

Tracing models for checking beef adulterated with pig blood by Fourier transform near-infrared paired with linear and nonlinear chemometrics

LI¹,

Aheto

Rashed³

et al. 2023

Food Sci. Technol

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Faced with the aggravating issue of meat fraud caused by the addition of low-cost animal blood food, the present work aims to develop FT-NIR-based tracing models for detecting beef adulterated with pig blood. A total of 210 samples were analyzed, including raw beef, beef adulterated with pig blood-based gel, and pure pig blood-based gel prepared. For spectrum denoising, the first derivative, second derivative, centralization, standard normal variate transform, and multivariate scattering correction algorithms were performed and compared. We built, optimized, and compared partial least squares (PLS), support vector machine (SVM), and extreme learning machine (ELM) models for identifying the adulterated beef and predicting adulteration levels. Results indicated that second derivative was the best preprocessed technique for all chemometrics modeling; ELM model achieved the optimal performance when the sin function was used, achieving 100% accuracy for identifying the adulterated beef, and all root mean square errors were less than 0.16% for predicting adulteration levels in training and test sets. These results suggest the optimal ELM models could be employed for rapidly checking beef adulterated with pig blood-based gel using FT-NIR technology.

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“…While in hard discriminant analysis (hardDA) and unknown sample is assigned to the closest group, with soft discriminant analysis (softDA), 12 sample i belongs to class k when the distance d ik is less than the threshold d crit = χ −2 (1 − α , K − 1). 11 χ −2 is the quantile of the chi-squared distribution, with K − 1 degree of freedom.…”

Section: Methodsmentioning

confidence: 99%

“…In recent works, Pomerantsev and co-workers introduced so discriminant analysis (soDA) to classify a sample to one, multiple or no classes using the Mahalanobis distances. 11,12 This manuscript aims to introduce a new data reduction strategy that makes use of model spectra. The latent structure is built as the relative correlation of the spectra with every pairing of model spectra and was named Projection to Latent Correlative Structures (PLCS).…”

Section: Introductionmentioning

confidence: 99%

Projection to latent correlative structures, a dimension reduction strategy for spectral-based classification

et al. 2021

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PLS-DA – A MATLAB GUI tool for hard and soft approaches to partial least squares discriminant analysis

Cited by 48 publications

References 7 publications

Hypericum triquetrifolium and H. neurocalycinum as Sources of Antioxidants and Multi-Target Bioactive Compounds: A Comprehensive Characterization Combining In Vitro Bioassays and Integrated NMR and LC-MS Characterization by Using a Multivariate Approach

Hypericum triquetrifolium and H. neurocalycinum as Sources of Antioxidants and Multi-Target Bioactive Compounds: A Comprehensive Characterization Combining In Vitro Bioassays and Integrated NMR and LC-MS Characterization by Using a Multivariate Approach

Tracing models for checking beef adulterated with pig blood by Fourier transform near-infrared paired with linear and nonlinear chemometrics

Projection to latent correlative structures, a dimension reduction strategy for spectral-based classification

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