Towards better understanding of feature-selection or reduction techniques for quantitative structure–activity relationship models
M Goodarzi, Y Vander Heyden… - TrAC Trends in Analytical …, 2013 - Elsevier
A Quantitative Structure–Activity Relationship (QSAR) is a linear or non-linear model, which
relates variations in molecular descriptors to variations in the biological activity of a series of …
relates variations in molecular descriptors to variations in the biological activity of a series of …
Applications of near‐infrared spectroscopy in refineries and important issues to address
H Chung - Applied Spectroscopy Reviews, 2007 - Taylor & Francis
This review primarily concerns NIR (near‐infrared) applications in refineries. Initially, this
article reviews the fundamental aspects for analysis of hydrocarbon mixture by NIR …
article reviews the fundamental aspects for analysis of hydrocarbon mixture by NIR …
A new and efficient variable selection algorithm based on ant colony optimization. Applications to near infrared spectroscopy/partial least-squares analysis
F Allegrini, AC Olivieri - Analytica chimica acta, 2011 - Elsevier
A new variable selection algorithm is described, based on ant colony optimization (ACO).
The algorithm aim is to choose, from a large number of available spectral wavelengths …
The algorithm aim is to choose, from a large number of available spectral wavelengths …
Hyperspectral characteristics and quantitative analysis of leaf chlorophyll by reflectance spectroscopy based on a genetic algorithm in combination with partial least …
X Chen, Z Dong, J Liu, H Wang, Y Zhang… - … Acta Part A: Molecular …, 2020 - Elsevier
The precise and nondestructive detection of leaf chlorophyll content is one key to assessing
the health status of crops. The objective of this study was to develop a precision method for …
the health status of crops. The objective of this study was to develop a precision method for …
Visible/near infrared-partial least-squares analysis of Brix in sugar cane juice: A test field for variable selection methods
N Sorol, E Arancibia, SA Bortolato… - … and Intelligent Laboratory …, 2010 - Elsevier
Several variable selection algorithms were applied in order to sort informative wavelengths
for building a partial least-squares (PLS) model relating visible/near infrared spectra to Brix …
for building a partial least-squares (PLS) model relating visible/near infrared spectra to Brix …
Combination of electrochemistry with chemometrics to introduce an efficient analytical method for simultaneous quantification of five opium alkaloids in complex …
For the first time, an analytical methodology based on differential pulse voltammetry (DPV) at
a glassy carbon electrode (GCE) and integration of three efficient strategies including …
a glassy carbon electrode (GCE) and integration of three efficient strategies including …
Partial least squares discriminant analysis model based on variable selection applied to identify the adulterated olive oil
X Li, S Wang, W Shi, Q Shen - Food Analytical Methods, 2016 - Springer
The identification of the authenticity of edible vegetable oils is important from both consumer
health and commercial aspect. Fourier transform infrared spectroscopy combined with …
health and commercial aspect. Fourier transform infrared spectroscopy combined with …
An integrated approach to the simultaneous selection of variables, mathematical pre-processing and calibration samples in partial least-squares multivariate …
F Allegrini, AC Olivieri - Talanta, 2013 - Elsevier
A new optimization strategy for multivariate partial-least-squares (PLS) regression analysis
is described. It was achieved by integrating three efficient strategies to improve PLS …
is described. It was achieved by integrating three efficient strategies to improve PLS …
Using principal component analysis to find the best calibration settings for simultaneous spectroscopic determination of several gasoline properties
FA Honorato, B de Barros Neto, MF Pimentel… - Fuel, 2008 - Elsevier
A set of 160 gasoline samples was collected from commercial stations in five Brazilian states
and analyzed by ASTM methods for 13 properties. Principal component analysis (PCA) was …
and analyzed by ASTM methods for 13 properties. Principal component analysis (PCA) was …
Improvement of prediction ability of PLS models employing the wavelet packet transform: A case study concerning FT-IR determination of gasoline parameters
RNF Dos Santos, RKH Galvão, MCU Araujo… - Talanta, 2007 - Elsevier
The wavelet packet transform (WPT) is a variant of the standard wavelet transform that offers
greater flexibility in the decomposition of instrumental signals. Although encouraging results …
greater flexibility in the decomposition of instrumental signals. Although encouraging results …