Variable selection in regression—a tutorial

Andersen, Charlotte Uggerhøj; Bro, Rasmus

doi:10.1002/cem.1360

Cited by 614 publications

(371 citation statements)

References 28 publications

(34 reference statements)

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“…It is presented on Figure S1 in the supplementary material. Thus, it confirmed the earlier statement of Andersen and Bro [25], that the genetic algorithm for individual wavelengths cannot produce appropriate results.…”

Section: The Results Of Gasupporting

confidence: 88%

“…The iPLS method is a very common choice for variable selection especially in the case of near-infrared spectra and NMR spectra because spectral data are highly correlated and the usage of variable windows is a better option than examination of each variable individually [25][26][27][28]. This technique is very similar to the original PLS method, but here the spectra are divided into a number of intervals (equal length or manually made intervals).…”

Section: Interval Pls Methods (Ipls)mentioning

confidence: 99%

“…In such a way the size of the population is defined. It is usually between 20 and 500 [25,30]. The following steps are the reproduction, cross-over and mutation.…”

Section: Genetic Algorithm (Ga)mentioning

confidence: 99%

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Quantitative determination of coenzyme Q10 from dietary supplements by FT-NIR spectroscopy and statistical analysis

et al. 2015

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A novel, time-and money-sparing method has been developed and validated for the quantitative determination of coenzyme Q10 (CoQ10) from several dietary supplements. FT-NIR spectroscopy was applied for the examination, and a calibration model was built by partial leastsquare regression (PLS-R) using fifty dietary supplements. The combination of FT-NIRS and multivariate calibration methods is a very fast and simple way to replace the commonly used HPLC-UV method; because in contrast with the traditional techniques sample pretreatment and reagents are not required and no wastes are produced.The calibration models could be improved by different variable selection techniques (for instance interval PLS, interval selectivity ratio, genetic algorithm), which are very fast and userfriendly. The R 2 (goodness of calibration) and Q 2 (goodness of validation) of the variable selected models are highly increased, the R 2 values being over 0.90 and the Q 2 values being over 0.86 in every case. Five-fold cross-validation and external validation were applied. The developed method(s) could be used by quality assurance laboratories for routine measurement of coenzyme Q10 products.

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Section: The Results Of Gasupporting

confidence: 88%

Section: Interval Pls Methods (Ipls)mentioning

confidence: 99%

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Quantitative determination of coenzyme Q10 from dietary supplements by FT-NIR spectroscopy and statistical analysis

et al. 2015

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“…In case of HPLC and CE data processing variable selection [35] was performed on the basis of regression coefficients of the variables in the models. Root mean squared error of cross-validation (RMSECV) and root mean squared error of prediction (RMSEP) were employed as metrics for predictive performance of the models.…”

Section: Data Processingmentioning

confidence: 99%

“…Instead we employed the whole chromatographic profile ("unresolved" raw data) as input for PLS modeling. In order to improve the quality of the regression models, variable selection was performed on the basis of the values of regression coefficients of corresponding variables [35] using RMSECV as a performance metric. During this procedure irrelevant and noisy variables were removed from the processing.…”

Section: Hplc Analysismentioning

confidence: 99%

Exploring bitterness of traditional Chinese medicine samples by potentiometric electronic tongue and by capillary electrophoresis and liquid chromatography coupled to UV detection

Yaroshenko

Kirsanov

Карцова

et al. 2016

Talanta

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a b s t r a c tInstrumental bitterness assessment of traditional Chinese herbal medicine (TCM) preparations was addressed in this study. Three different approaches were evaluated, high-performance liquid chromatography coupled to UV detector (HPLC), capillary electrophoresis coupled to UV detector (CE) and a potentiometric multisensor system -electronic tongue (ET). Most studies involving HPLC and CE separations use these as selective instruments for quantification of individual substances. However we employed these techniques to provide chromatographic or electrophoretic sample profiles. These profiles are somewhat analogous to the profiles produced by the ET. Profiles from all instruments were then related to professional sensory panel evaluations using projections on latent structures (PLS) regression. It was found that all three methods allow for bitterness assessment in TCM samples in terms of human sensory panel with root mean squared errors of prediction ca. 0.9 within bitterness scale from 0 (no bitterness) to 6 (maximal bitterness).

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Chemometrics for Food Quality Control and Authentication

Cocchi

2017

Encyclopedia of Analytical Chemistry

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The concern of society about food nowadays extends to the several aspects linked to food consumption encompassing nutritional value, health, safety, and quality, as well as ethics, sustainability, tradition, communication, marketing, and so on. The increased information available to the consumers, the awareness of the impact of diet on healthiness, and the issues brought by globalization of the food\ud market on one hand and the institution of the Common Market (European Union (EU) countries) and its regulations on the other hand have progressively changed the leading paradigms in food science and the essential topics for the food industry. Undoubtedly, ‘quality’ is a primary criterion to access the market. However, quality is a multifaceted concept including both aspects, the set of identifiable features of a product and accountability, trustiness linked to it. Thus, quality is usually an integrated measure of several characteristics deliberately produced (sophistication, adulteration, counterfeit, appearance, etc.) or not (purity, contamination, degradation, etc.) and also of the subjective consumer’s perception of the worth of the product (to which issues such as terroir, authenticity, origin, and production practice contribute).\ud In this context, quality control and authentication require a step beyond traditional chemical analysis and characterization, which focuses mainly on single classes of constituents/properties, moving to fingerprinting, fast, nondestructive techniques. In this perspective, the role of chemometrics is of paramount importance to efficiently extract the relevant information and by providing tailored tools that allow exploratory data analysis, graphical representation, and validation of the models during all steps of data processing as well as efficient storage, retrieval, and sharing of information

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Variable selection in regression—a tutorial

Cited by 614 publications

References 28 publications

Quantitative determination of coenzyme Q10 from dietary supplements by FT-NIR spectroscopy and statistical analysis

Quantitative determination of coenzyme Q10 from dietary supplements by FT-NIR spectroscopy and statistical analysis

Exploring bitterness of traditional Chinese medicine samples by potentiometric electronic tongue and by capillary electrophoresis and liquid chromatography coupled to UV detection

Chemometrics for Food Quality Control and Authentication

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