An overview of variable selection methods in multivariate analysis of near-infrared spectra
With the advances in innovative instrumentation and various valuable applications, near-
infrared (NIR) spectroscopy has become a mature analytical technique in various fields …
infrared (NIR) spectroscopy has become a mature analytical technique in various fields …
Computational approaches to identify structural alerts and their applications in environmental toxicology and drug discovery
Structural alerts are a simple and easy way to identify toxic compounds being widely used in
environmental toxicology research and drug discovery. With the emergence of big data …
environmental toxicology research and drug discovery. With the emergence of big data …
A selective ensemble preprocessing strategy for near-infrared spectral quantitative analysis of complex samples
X Bian, K Wang, E Tan, P Diwu, F Zhang… - … and Intelligent Laboratory …, 2020 - Elsevier
Preprocessing of raw near-infrared (NIR) spectra is typically required prior to multivariate
calibration since the measured spectra of complex samples are often subject to …
calibration since the measured spectra of complex samples are often subject to …
A systematic modeling methodology of deep neural network‐based structure‐property relationship for rapid and reliable prediction on flashpoints
Deep neural networks (DNNs) based quantitative structure–property relationship (QSPR)
studies are receiving increasing attention due to their excellent performances. A systematic …
studies are receiving increasing attention due to their excellent performances. A systematic …
Considerations of nano-QSAR/QSPR models for nanopesticide risk assessment within the European legislative framework
The European market for pesticides is currently legislated through the well-developed
Regulation (EC) No. 1107/2009. This regulation promotes the competitiveness of European …
Regulation (EC) No. 1107/2009. This regulation promotes the competitiveness of European …
High-frequency sensor data capture short-term variability in Fe and Mn concentrations due to hypolimnetic oxygenation and seasonal dynamics in a drinking water …
The biogeochemical cycles of iron (Fe) and manganese (Mn) in lakes and reservoirs have
predictable seasonal trends, largely governed by stratification dynamics and redox …
predictable seasonal trends, largely governed by stratification dynamics and redox …
Multivariate regression models obtained from near-infrared spectroscopy data for prediction of the physical properties of biodiesel and its blends
Multivariate calibration based on Partial Least Squares (PLS), Random Forest (RF) and
Support Vector Machine (SVM) methods combined with variable selections tools were used …
Support Vector Machine (SVM) methods combined with variable selections tools were used …
Classifying motor coordination impairment in Para swimmers with brain injury
Abstract Objectives The International Paralympic Committee has mandated that International
Sport Federations develop sport-specific classification systems that are evidence-based …
Sport Federations develop sport-specific classification systems that are evidence-based …
A novel method to guide classification of para swimmers with limb deficiency
The International Paralympic Committee has directed International Federations that govern
Para sports to develop evidence‐based classification systems. This study defined the impact …
Para sports to develop evidence‐based classification systems. This study defined the impact …
ADME properties evaluation in drug discovery: Prediction of plasma protein binding using NSGA-II combining PLS and consensus modeling
Plasma protein binding affinity of a drug compound has a strong influence on its
pharmacodynamic behavior because it can affect the drug uptake and distribution. In this …
pharmacodynamic behavior because it can affect the drug uptake and distribution. In this …