Design and Optimization of Chemical Experimentation With the New Chemometric System Spectre

Abstract

Application of a new chemometric system, SPECTRE, to quantitative structureactivity relationship (QSAR) analysis in agricultural drug design has been studied. The SPECTRE system was employed to analyze experimental data by calculating a statistical predictive model using an evolution of the PLS (Partial Least Squares) regression method. This new modeling method, which does not need any a priori knowledge about the chemistry involved, is compared with multi-linear regression (MLR) analysis where the performance depends upon knowledge provided by the researcher. The SPECTRE system is shown to be able to produce similar or even superior results when compared with the conventional method.

Sample-distance partial least squares: PLS optimized for many variables, with application to CoMFA

“…The authors of the chemometric system SPECTRE [18] comment that ' [t]he main disadvantage of the PLS method is that the latent variables are abstract and difficult to interpret .... '. When the samples are chemical compounds, it is rarely possible to synthesize abstract combinations of molecular properties or field patterns.…”

A theoretical study on Brønsted acidity of WO3 clusters supported on metal oxide supports by “paired interacting orbitals” (PIO) analysis

“…Although this analysis was proposed originally for ab initio calculations, we reported that this approach was useful also in analyzing the results of extended Hückel MO calcula- tions [5][6][7]. PIO calculations were carried out on LUMMOX TM system [8,9]. Total energies (E c ) of NH 3 coordination on (HO)W 4 O 12 (H) are summarized in Table 1.…”

Theoretical study on reaction between bis(μ-peroxo)dicopper(2)complex and phenol by “paired interacting orbitals (PIO)” analysis

“…The extended Hückel parameters are given in Appendix A. All calculations were carried out on LUMMOX TM system [5]. Nowadays, it is not so difficult to carry out ab initio MO calculation as before; however, there are still some inconveniences.…”