Journal ArticleDOI
Classification tools in chemistry. Part 1: linear models. PLS-DA
Davide Ballabio,Viviana Consonni +1 more
Reads0
Chats0
TLDR
The common steps to calibrate and validate classification models based on partial least squares discriminant analysis are discussed in the present tutorial, and issues to be evaluated during model training and validation are introduced and explained using a chemical dataset.Abstract:
The common steps to calibrate and validate classification models based on partial least squares discriminant analysis are discussed in the present tutorial. All issues to be evaluated during model training and validation are introduced and explained using a chemical dataset, composed of toxic and non-toxic sediment samples. The analysis was carried out with MATLAB routines, which are available in the ESI of this tutorial, together with the dataset and a detailed list of all MATLAB instructions used for the analysis.read more
Citations
More filters
Journal ArticleDOI
Molecularly imprinted polymer-based chemiresistive sensor for detection of nonanal as a cancer related biomarker
TL;DR: In this paper , a chemiresistive sensor was developed to detect gaseous nonanal which is one of the biomarkers associated with cancers, using molecularly imprinted polymers and organic solvent-synthesized gold nanoparticles (AuNPs).
Journal ArticleDOI
Identification of pulmonary edema in forensic autopsy cases of fatal anaphylactic shock using Fourier transform infrared microspectroscopy
Hancheng Lin,Yiwen Luo,Lei Wang,Kaifei Deng,Qiran Sun,Ruoxi Fang,Xin Wei,Shuai Zha,Zhenyuan Wang,Ping Huang +9 more
TL;DR: FTIR microspectroscopy has the potential to be an effective aid for postmortem diagnosis of fatal anaphylactic shock and a partial least-square discriminant analysis model combined with a variables selection method called the genetic algorithm is built.
Journal ArticleDOI
Differential Profile of Systemic Extracellular Vesicles From Sporadic and Familial Alzheimer's Disease Leads to Neuroglial and Endothelial Cell Degeneration.
Juan Villar-Vesga,Julián Henao-Restrepo,Daniëlle C Voshart,David Aguillon,Andrés Villegas,Diana Castaño,Julián D. Arias-Londoño,Inge S. Zuhorn,Laís Ribovski,Lara Barazzuol,Gloria Patricia Cardona-Gómez,Rafael Andrés Posada-Duque +11 more
TL;DR: The findings indicate that the phenotype of systemic AD-EVs is differentially defined by the etiopathology of the disease (SAD or FAD), which results in a differential alteration of the NVU cells implied in neurodegeneration.
Journal ArticleDOI
Molecularly imprinted polymer-based chemiresistive sensor for detection of nonanal as a cancer related biomarker
Atieh Jahangiri Manesh,Buranova Dilafruz Djamaldinovna,Marziyeh Mousazadeh,Maryam Nikkhah,Sara Abbasian,Ahmad Moshaii,Mohammad Javad Masroor,Parviz Norouzi +7 more
TL;DR: In this article, a chemiresistive sensor was developed to detect gaseous nonanal, which is one of the biomarkers associated with cancers, using molecularly imprinted polymers and organic solvent-synthesized gold nanoparticles (AuNPs).
Journal ArticleDOI
Rapid and non-destructive identification of claws using ATR-FTIR spectroscopy–A novel approach in wildlife forensics
TL;DR: This study shows that ATR-FTIR spectroscopy with PLS-DA/LDA has a potential to present a rapid, non-destructive, reliable, and eco-friendly approach for the accurate identification and differentiation of Royal Bengal Tiger and Indian Leopard claws.
References
More filters
Journal ArticleDOI
Beware of q2
TL;DR: It is argued that the high value of LOO q2 appears to be the necessary but not the sufficient condition for the model to have a high predictive power, which is the general property of QSAR models developed using LOO cross-validation.
Journal ArticleDOI
Computer Aided Design of Experiments
Robert W. Kennard,L. A. Stone +1 more
TL;DR: A computer oriented method which assists in the construction of response surface type experimental plans takes into account constraints met in practice that standard procedures do not consider explicitly.
Journal ArticleDOI
PLS regression methods
TL;DR: In this paper, the mathematical and statistical structure of PLS regression is developed and the PLS decomposition of the data matrices involved in model building is analyzed. But the PLP regression algorithm can be interpreted in a model building setting.
Journal ArticleDOI
Kohonen and counterpropagation artificial neural networks in analytical chemistry
TL;DR: The principles of the Kohonen and counterpropagation artificial neural network (K-ANN and CP-ANN) learning strategy is described and the use of both methods is explained with several examples from analytical chemistry.
Journal ArticleDOI
Calculation of the reliability of classification in discriminant partial least-squares binary classification
TL;DR: This method, called Probabilistic Discriminant Partial Least Squares (p-DPLS), integrates DPLS, density methods and Bayes decision theory in order to take into account the uncertainty of the predictions in DPLs.