PLS-regression: a basic tool of chemometrics
TL;DR: PLS-regression (PLSR) as mentioned in this paper is the PLS approach in its simplest, and in chemistry and technology, most used form (two-block predictive PLS) is a method for relating two data matrices, X and Y, by a linear multivariate model.
About: This article is published in Chemometrics and Intelligent Laboratory Systems.The article was published on 2001-10-28. It has received 7861 citations till now. The article focuses on the topics: Partial least squares regression.
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TL;DR: In this article, the extent of morphological variation driven by ploidy level and the environment was modelled for diploid, tetraploid and hexaploid cytotypes of Campanula rotundifolia agg.
1 citations
TL;DR: In this article, the ability of spectroscopy to quantify the specific leaf nutrition traits including anthocyanins (ANTH), flavonoids (FLAV) and nitrogen balance index (NBI) was tested.
Abstract: Plant traits related to nutrition have an influential role in tree growth, tree production and nutrient cycling. Therefore, the breeding program should consider the genetics of the traits. However, the measurement methods could seriously affect the progress of breeding selection program. In this study, we tested the ability of spectroscopy to quantify the specific leaf nutrition traits including anthocyanins (ANTH), flavonoids (FLAV) and nitrogen balance index (NBI), and estimated the genetic variation of these leaf traits based on the spectroscopic predicted data. Fresh leaves of Sassafras tzumu were selected for spectral collection and ANTH, FLAV and NBI concentrations measurement by standard analytical methods. Partial least squares regression (PLSR), five spectra pre-processing methods, and four variable selection algorisms were conducted for the optimal model selection. Each trait model was simulated 200 times for error estimation. The standard normal variate (SNV) to the ANTH model and 1st derivatives to the FLAV and NBI models, combined with significant Multivariate Correlation (sMC) algorithm variable selection are finally regarded as the best performance models. The ANTH model produced the highest accuracy of prediction with a mean R2 of 0.72 and mean RMSE of 0.10%, followed by FLAV and NBI model (mean R2 of 0.58, mean RMSE of 0.11% and mean R2 of 0.44, mean RMSE of 0.04%). High heritability was found for ANTH, FLAV and NBI with h2 of 0.78, 0.58 and 0.61 respectively. It shows that it is beneficial and possible for breeding selection to the improvement of leaf nutrition traits. Spectroscopy can successfully characterize the leaf nutrition traits in living tree leaves and the ability to simultaneous multiple plant traits provides a promising and high-throughput tool for the quick analysis of large size samples and serves for genetic breeding program.
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TL;DR: In this paper, the authors developed a multivariate calibration method using partial least squares regression to quantify methane (CH4) in samples of gases eructed by ruminants and exhaled together with the respiration of cows.
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TL;DR: In this article , various quantitative structure-activity relationship (QSAR) models were created to explain and predict the antileishmanial activity of synthetic 2-phenyl-2,3-dihydrobenzofurans.
Abstract: Leishmaniasis, a parasitic disease that represents a threat to the life of millions of people around the globe, is currently lacking effective treatments. We have previously reported on the antileishmanial activity of a series of synthetic 2-phenyl-2,3-dihydrobenzofurans and some qualitative structure–activity relationships within this set of neolignan analogues. Therefore, in the present study, various quantitative structure–activity relationship (QSAR) models were created to explain and predict the antileishmanial activity of these compounds. Comparing the performance of QSAR models based on molecular descriptors and multiple linear regression, random forest, and support vector regression with models based on 3D molecular structures and their interaction fields (MIFs) with partial least squares regression, it turned out that the latter (i.e., 3D-QSAR models) were clearly superior to the former. MIF analysis for the best-performing and statistically most robust 3D-QSAR model revealed the most important structural features required for antileishmanial activity. Thus, this model can guide decision-making during further development by predicting the activity of potentially new leishmanicidal dihydrobenzofurans before synthesis.
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Book•
08 Jul 1980
TL;DR: In this article, the authors present a method for detecting and assessing Collinearity of observations and outliers in the context of extensions to the Wikipedia corpus, based on the concept of Influential Observations.
Abstract: 1. Introduction and Overview. 2. Detecting Influential Observations and Outliers. 3. Detecting and Assessing Collinearity. 4. Applications and Remedies. 5. Research Issues and Directions for Extensions. Bibliography. Author Index. Subject Index.
6,449 citations
Book•
13 Mar 1991
TL;DR: In this paper, the authors present a directory of Symbols and Definitions for PCA, as well as some classic examples of PCA applications, such as: linear models, regression PCA of predictor variables, and analysis of variance PCA for Response Variables.
Abstract: Preface.Introduction.1. Getting Started.2. PCA with More Than Two Variables.3. Scaling of Data.4. Inferential Procedures.5. Putting It All Together-Hearing Loss I.6. Operations with Group Data.7. Vector Interpretation I : Simplifications and Inferential Techniques.8. Vector Interpretation II: Rotation.9. A Case History-Hearing Loss II.10. Singular Value Decomposition: Multidimensional Scaling I.11. Distance Models: Multidimensional Scaling II.12. Linear Models I : Regression PCA of Predictor Variables.13. Linear Models II: Analysis of Variance PCA of Response Variables.14. Other Applications of PCA.15. Flatland: Special Procedures for Two Dimensions.16. Odds and Ends.17. What is Factor Analysis Anyhow?18. Other Competitors.Conclusion.Appendix A. Matrix Properties.Appendix B. Matrix Algebra Associated with Principal Component Analysis.Appendix C. Computational Methods.Appendix D. A Directory of Symbols and Definitions for PCA.Appendix E. Some Classic Examples.Appendix F. Data Sets Used in This Book.Appendix G. Tables.Bibliography.Author Index.Subject Index.
3,534 citations
TL;DR: This paper reviewed the nonparametric estimation of statistical error, mainly the bias and standard error of an estimator, or the error rate of a prediction rule, at a relaxed mathematical level, omitting most proofs, regularity conditions and technical details.
Abstract: This is an invited expository article for The American Statistician. It reviews the nonparametric estimation of statistical error, mainly the bias and standard error of an estimator, or the error rate of a prediction rule. The presentation is written at a relaxed mathematical level, omitting most proofs, regularity conditions, and technical details.
3,146 citations