Partial least squares-discriminant analysis (PLS-DA) is a versatile algorithm that can be
used for predictive and descriptive modelling as well as for discriminative variable selection …

Pre-processing of near-infrared (NIR) spectral data has become an integral part of
chemometrics modeling. The objective of the pre-processing is to remove physical …

Background In a short time, the COVID-19 pandemic turned into a global emergency. The
fear of becoming infected and the lockdown measures have drastically changed people's …

The COVID-19 pandemic has had an enormous impact on human activity worldwide, in part
due to many governments issuing stay-at-home orders and limiting the types of social …

Understanding the Basics of QSAR for Applications in Pharmaceutical Sciences and Risk
Assessment describes the historical evolution of quantitative structure-activity relationship …

Flood simulation with two-dimensional hydrodynamic models is subject to different sources
of uncertainties in model configuration, boundary conditions, and model parametrization …

Data-driven interatomic potentials have emerged as a powerful tool for approximating ab
initio potential energy surfaces. The most time-consuming step in creating these interatomic …

This paper provides a practical guide to variable selection in chemometrics with a focus on
regression‐based calibration models. Several approaches, such as genetic algorithms …

This paper emphasizes the importance of rigorous validation as a crucial, integral
component of Quantitative Structure Property Relationship (QSPR) model development. We …

The recent REACH Policy of the European Union has led to scientists and regulators to
focus their attention on establishing general validation principles for QSAR models in the …