Validation of chemometric models–a tutorial

F Westad, F Marini - Analytica Chimica Acta, 2015 - Elsevier
In this tutorial, we focus on validation both from a numerical and conceptual point of view.
The often applied reported procedure in the literature of (repeatedly) dividing a dataset …

On splitting training and validation set: a comparative study of cross-validation, bootstrap and systematic sampling for estimating the generalization performance of …

Y Xu, R Goodacre - Journal of analysis and testing, 2018 - Springer
Abstract Model validation is the most important part of building a supervised model. For
building a model with good generalization performance one must have a sensible data …

Application of spectroscopic techniques combined with chemometrics to the authenticity and quality attributes of rice

S Shi, Z Tang, Y Ma, C Cao, Y Jiang - Critical Reviews in Food …, 2023 - Taylor & Francis
Rice is a staple food for two-thirds of the world's population and is grown in over a hundred
countries around the world. Due to its large scale, it is vulnerable to adulteration. In addition …

A method for calibration and validation subset partitioning

RKH Galvao, MCU Araujo, GE José, MJC Pontes… - Talanta, 2005 - Elsevier
This paper proposes a new method to divide a pool of samples into calibration and
validation subsets for multivariate modelling. The proposed method is of value for analytical …

Partial least squares regression residual extreme learning machine (PLSRR-ELM) calibration algorithm applied in fast determination of gasoline octane number with …

H Wang, X Chu, P Chen, J Li, D Liu, Y Xu - Fuel, 2022 - Elsevier
Based on near-infrared (NIR) spectroscopy, a new quantitative calibration algorithm, called
“Partial Least Squares Regression Residual Extreme Learning Machine (PLSRR-ELM)” …

A modified Kennard-Stone algorithm for optimal division of data for develo** artificial neural network models

A Saptoro, MO Tadé, H Vuthaluru - Chemical Product and Process …, 2012 - degruyter.com
This paper proposes a method, namely MDKS (Kennard-Stone algorithm based on
Mahalanobis distance), to divide the data into training and testing subsets for develo** …

The successive projections algorithm for spectral variable selection in classification problems

MJC Pontes, RKH Galvao, MCU Araujo… - Chemometrics and …, 2005 - Elsevier
The Successive Projections Algorithm (SPA) has been shown to be a useful tool for variable
selection in the framework of multivariate calibration. In this paper, the collinearity …

Detection of Aspergillus spp. contamination levels in peanuts by near infrared spectroscopy and electronic nose

F Shen, Q Wu, P Liu, X Jiang, Y Fang, C Cao - Food Control, 2018 - Elsevier
Rapid detection of Aspergillus spp. contamination levels in peanuts was investigated by
near infrared (NIR) spectroscopy and electronic nose (E-nose) in this study. Sterilized …

Method superior to traditional spectral identification: FT-NIR two-dimensional correlation spectroscopy combined with deep learning to identify the shelf life of fresh …

L Wang, J Li, T Li, H Liu, Y Wang - Acs Omega, 2021 - ACS Publications
The taste of fresh mushrooms is always appealing. Phlebopus portentosus is the only
porcini that can be cultivated artificially in the world, with a daily output of up to 2 tons and a …

Origin identification of Panax notoginseng by multi-sensor information fusion strategy of infrared spectra combined with random forest

Y Zhou, Z Zuo, F Xu, Y Wang - Spectrochimica Acta Part A: Molecular and …, 2020 - Elsevier
Abstract Traditional Chinese medicine Panax notoginseng is a valuable geo-authentic
herbal material. The difference of growth environment in different producing areas has …