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: The authors conclude that PLS-SEM path modeling, if appropriately applied, is indeed a "silver bullet" for estimating causal models in many theoretical models and empirical data situations.
Abstract: Structural equation modeling (SEM) has become a quasi-standard in marketing and management research when it comes to analyzing the cause-effect relations between latent constructs. For most researchers, SEM is equivalent to carrying out covariance-based SEM (CB-SEM). While marketing researchers have a basic understanding of CB-SEM, most of them are only barely familiar with the other useful approach to SEM-partial least squares SEM (PLS-SEM). The current paper reviews PLS-SEM and its algorithm, and provides an overview of when it can be most appropriately applied, indicating its potential and limitations for future research. The authors conclude that PLS-SEM path modeling, if appropriately applied, is indeed a "silver bullet" for estimating causal models in many theoretical models and empirical data situations.
11,624 citations
TL;DR: An overview of NIR spectroscopy for measuring quality attributes of horticultural produce is given in this article, where the problem of calibration transfer from one spectrophotometer to another is introduced as well as techniques for calibration transfer.
1,780 citations
TL;DR: For a reversed-phase LC-MS/MS analysis of nine algal strains, MS-DIAL using an enriched LipidBlast library identified 1,023 lipid compounds, highlighting the chemotaxonomic relationships between theAlgal strains.
Abstract: Data-independent acquisition (DIA) in liquid chromatography (LC) coupled to tandem mass spectrometry (MS/MS) provides comprehensive untargeted acquisition of molecular data. We provide an open-source software pipeline, which we call MS-DIAL, for DIA-based identification and quantification of small molecules by mass spectral deconvolution. For a reversed-phase LC-MS/MS analysis of nine algal strains, MS-DIAL using an enriched LipidBlast library identified 1,023 lipid compounds, highlighting the chemotaxonomic relationships between the algal strains.
1,609 citations
TL;DR: The nature of the VIP method is explored and it is compared with other methods through computer simulation experiments considering four factors–the proportion of the number of relevant predictor, the magnitude of correlations between predictors, the structure of regression coefficients, andThe magnitude of signal to noise.
1,595 citations
TL;DR: Characteristics of the process industry data which are critical for the development of data-driven Soft Sensors are discussed.
1,399 citations
Cites methods from "PLS-regression: a basic tool of che..."
...…to data-driven Soft Sensors are the Principle Component Analysis (Jolliffe, 2002) in a combination with a regression model, Partial Least Squares (Wold et al., 2001), Artificial Neural Networks (Bishop, 1995; Principe et al., 2000; Hastie et al., 2001), Neuro-Fuzzy Systems (Jang et al., 1997;…...
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...One way is by transforming the input variables into a new reduced space with less co-linearity as it is done in the case of the PCA (Jolliffe, 2002) and PLS (Wold et al., 2001; Abdi, 2003)....
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References
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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