# Journal of Chemometrics

Journal of Chemometrics > 24 > 1 > 22 - 33

Journal of Chemometrics > 24 > 1 > 34 - 42

Journal of Chemometrics > 24 > 1 > 1 - 13

Journal of Chemometrics > 24 > 1 > 14 - 21

*diagonal matrix measure*

*D*was defined expressing the size relations of the matrix elements.

*D*is essentially the absolute norm of a matrix where the matrix elements are weighted by their distance to the matrix diagonal...

Journal of Chemometrics > 24 > 2 > 45 - 56

Journal of Chemometrics > 24 > 2 > 75 - 86

Journal of Chemometrics > 24 > 2 > 91 - 93

Journal of Chemometrics > 24 > 2 > 87 - 90

Journal of Chemometrics > 24 > 2 > 57 - 66

Journal of Chemometrics > 24 > 2 > 67 - 74

Journal of Chemometrics > 24 > 3‐4 > 149 - 157

*I*

_{SET}) used for quantitative structure‐retention relationship (QSRR) models firstly developed for alkanes and alkenes, was remodeled for different organic compounds such as ketones, aldehydes and esters. In this study, the

*I*

_{SET}was developed and optimized to describe the chromatographic retention of aliphatic alcohols on six different stationary phases (...

Journal of Chemometrics > 24 > 3‐4 > 158 - 167

*A*(

*n*+ 1) =

*aA*(

*n*) +

*b*provide important advantages at their applications in chemistry, namely in the approximation of monotonous variations of different physicochemical properties of homologues of various series of organic compounds. Besides that it was empirically revealed the unique ‘chemical’ property...

Journal of Chemometrics > 24 > 3‐4 > 218 - 229

Journal of Chemometrics > 24 > 3‐4 > 188 - 193

Journal of Chemometrics > 24 > 3‐4 > 96 - 110

*Q*and

*D*statistics (respectively the residual distance to the disjoint PC model and the Mahalanobis distance to the centre of the QDA model in the projected...

Journal of Chemometrics > 24 > 3‐4 > 202 - 208

*in silico*models can be inhomogeneous: models can show excellent performance on some chemical subspaces but have low accuracy on others. We show that applicability domain (AD) approaches can differentiate reliable and non‐reliable predictions and identify those with experimental accuracy for both regression and classification models. For reliably predicted molecules, the predicted...

Journal of Chemometrics > 24 > 3‐4 > 131 - 139

Journal of Chemometrics > 24 > 3‐4 > 209 - 217

Journal of Chemometrics > 24 > 3‐4 > 111 - 120