Chemometrics and Intelligent Laboratory Systems

Article	Citations
Avoiding misleading predictions in fluorescence-based soft sensors using autoencoders	126
Editorial Board	82
Editorial Board	77
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	75
Can we gain insight about the ductile behavior of materials by using polymer informatics?	64
Risk of false conformity decisions in LAL gel-clot test due to false-negative results	63
A short note on achieving similar performance to deep learning with practical chemometrics	60
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks	57
Editorial Board	55
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	53
Inter-Relational Mahalanobis SAE with semi-supervised strategy for fault classification in chemical processes	52
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users	49
Two-stage iteratively reweighted smoothing splines for baseline correction	49
Structural attributes driving λmax towards NIR region: A QSPR approach	48
Editorial Board	48
Fused LassoNet: Sequential feature selection for spectral data with neural networks	46
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms	44
A multi-output hybrid prediction model for key indicators of wastewater treatment processes	43
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom	38
RADIC:A tool for diagnosing COVID-19 from chest CT and X-ray scans using deep learning and quad-radiomics	37
Dynamic Bayesian networks for temporal prediction of chemical radioisotope levels in nuclear power plant reactors	35
Partial Least Squares - Diffusion Tensor Imaging (PLS-DTI): A novel approach for biomarker imaging in breast cancer	34
Intelligent non-destructive measurement of coal moisture via microwave spectroscopy and chemometrics	34
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	33
Evaluation of a novel computer dye recipe prediction method based on the PSO-LSSVM models and single reactive dye database	33

Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	32
Distribution-free prediction regions of multivariate response PLS models with applications to NIR datasets	31
Layer-wise-residual-driven approach for soft sensing in composite dynamic system based on slow and fast time-varying latent variables	31
Classification of cow diet based on milk Mid Infrared Spectra: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2022”	31
Homogeneity tests for functional data based on depth-depth plots with chemical applications	30
Instance transfer partial least squares for semi-supervised adaptive soft sensor	30
Editorial Board	29
Estimation of human bloodstains time since deposition using ATR-FTIR spectroscopy and chemometrics in simulated crime conditions	29
Machine learning based modeling for estimation of drug solubility in supercritical fluid by adjusting important parameters	26
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems	24
Development of a non-targeted approach using three handheld spectrometers combined with ensemble classifiers for authentication of bovine milk	24
Editorial Board	24
The detonation heat prediction of nitrogen-containing compounds based on quantitative structure-activity relationship (QSAR) combined with random forest (RF)	24
Investigation of process history and underlying phenomena associated with the synthesis of plutonium oxides using Vector Quantizing Variational Autoencoder	24
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	23
Response oriented covariates selection (ROCS) for fast block order- and scale-independent variable selection in multi-block scenarios	23
An alternative for the robust assessment of the repeatability and reproducibility of analytical measurements using bivariate dispersion	23
Peak deconvolution with significant noise suppression and stability using a facile numerical approach in Fourier space	22
Multi-classification deep CNN model for diagnosing COVID-19 using iterative neighborhood component analysis and iterative ReliefF feature selection techniques with X-ray images	21
Deep reinforced neural network model for cyto-spectroscopic analysis of epigenetic markers for automated oral cancer risk prediction	21
Mixture Gaussian process model with Gaussian mixture distribution for big data	21
SelectWave: A graphical user interface for wavelength selection and spectral data analysis	20
Quantitative predictions from chemical read-across and their confidence measures	20
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction	20
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	20
A novel non-integer order Savitzky–Golay derivative function of visible and near-infrared spectra for improving prediction accuracy of phosphorus in pig manure	20
Evaluation of a robust regression method (RoBoost-PLSR) to predict biochemical variables for agronomic applications: Case study of grape berry maturity monitoring	19
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	19
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor	18
Geographic authentication of argentinian teas by combining one-class models and discriminant methods for modeling near infrared spectra	18
An unsupervised gene selection method based on multivariate normalized mutual information of genes	18
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks	18
Clustering method for the construction of machine learning model with high predictive ability	18
The effective monitoring of eleven crucial parameters that describe the condition of cultivated Haplic Luvisol soils using fourier-transformed near-infrared spectroscopy	17
Probing impact of molecular structure on bulk modulus and impact sensitivity of energetic materials by machine learning methods	17
Application of Gaussian process regression and asymmetric least squares baseline algorithm on the determination of electrochemical sensor characteristics: A case study on SARS-CoV-2 glucometer	17
Discrimination and source correspondence of black gel inks using Raman spectroscopy and chemometric analysis with UMAP and PLS-DA	16
Robust probabilistic principal component regression with switching mixture Gaussian noise for soft sensing	16
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	16
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings	16
An effective statistical process control scheme for industrial environmental monitoring	16
Majority scoring based PLS filter mixture for variable selection in spectroscopic data	16
Validation of classification models in cancer studies using simulated spectral data – A “sandbox” concept	16
Estimating the boundaries of the feasible profiles in the bilinear decomposition of multi-component data matrices	16
Dimensionality reduction based multi-kernel framework for drug-target interaction prediction	16
An adaptive strategy to improve the partial least squares model via minimum covariance determinant	16
Quantitative NIR spectroscopy for determination of degree of polymerisation of historical paper	16
Authentication of soothing herbs by UV–vis spectroscopic and chromatographic data fusion strategy	15
How noise affects the band boundaries in multivariate curve resolution	15
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	15

Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor	15
In silico prediction of fragrance retention grades for monomer flavors using QSPR models	15
An intelligent biosensing procedure based on three-way calibrations and generation of second-order hydrodynamic square wave voltammetric data for detection of DNA damage and simultaneous biosensing of	15
Calibration transfer by likelihood maximization: A standard-free approach capable of handling non-overlapping wavelength ranges	15
Fast partial quantile regression	15
Determination of microplastics by FTIR spectroscopy based on quaternion parallel feature fusion and support vector machine	15
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	14
Implication of phenol red in quantification of cultured cancerous cells using near-infrared spectroscopy and aquaphotomics	14
iEnhancer-RF: Identifying enhancers and their strength by enhanced feature representation using random forest	14
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	14
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	14
RKPCA-based approach for fault detection in large scale systems using variogram method	14
Lipid Quant 2.1: Open-source software for identification and quantification of lipids measured by lipid class separation QTOF high-resolution mass spectrometry methods	14
γ-polyglutamic acid fermentation monitoring with ATR-FTIR spectroscopy based on a shallow convolutional neural network combined with data augmentation and attention module	14
Combining class-modelling and discriminant methods for improvement of products authentication	14
Correcting replicate variation in spectroscopic data by machine learning and model-based pre-processing	14
Comparison of the efficacies of Huangqi-Danshen herbal pair compatibility with wild-simulated and transplanted Astragali Radix based on a novel metabolomics strategy	14
New resolution independent approach to noise estimation in Minimum Noise Fraction denoising of tissues measured with Infrared Imaging	13
G-CovSel: Covariance oriented variable clustering	13
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	13
ShinyMetID: An R shiny package for metabolite identification by mass spectral matching	13
Engagement of computerized and electrochemical methods to develop a novel and intelligent electronic device for detection of heroin abuse	13
Variable selection and inference strategies for multiple compositional regression	13
Surface-enhanced Raman spectroscopy combined with chemometrics for quantitative analysis and carcinogenic risk estimation of polycyclic aromatic hydrocarbons in water with complex matrix	13
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys	13
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	13
PARAFACM: A second-order calibration algorithm for handling data with missing values	13
Regression analysis with spatially-varying coefficients using generalized additive models (GAMs)	12
Joint state and process inputs estimation for state-space models with Student’s t-distribution	12
Estimation of soil organic carbon content using visible and near-infrared spectroscopy in the Red River Delta, Vietnam	12
Defining multivariate raw material specifications via SMB-PLS	12
Chemometric-assisted cocrystallization: supervised pattern recognition for predicting the formation of new functional cocrystals	12
Quantitative analysis of heavy metals in soil by X-ray fluorescence with improved variable selection strategy and bayesian optimized support vector regression	12
Smart sampling and probing	11
DOE-based multi-criteria optimization of starch/gly/CMC films’ composition and preparation procedure by casting deposition	11
GATNM: Graph with Attention Neural Network Model for Mycobacterial Cell Wall Permeability of Drugs and Drug-like Compounds	11
A hybrid ensemble-filter wrapper feature selection approach for medical data classification	11
Deep denoising autoencoder-assisted continuous scoring of peak quality in high-resolution LC−MS data	11
Intelligent and robust computational prediction model for DNA N4-methylcytosine sites via natural language processing	11
Prediction of potential antitumor components in Ganoderma lucidum: A combined approach using machine learning and molecular docking	11
I-divergence based statistical inference for heteroscedasticity and compounds of arsenic contamination in Chile	11
Supervised feature selection on gene expression microarray datasets using manifold learning	11
Correlation coefficient distribution and its application in the comparison of chemical data sets	11
ATR-FTIR spectroscopy for the routine quality control of exosome isolations	11
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	11
Enhanced CO2 leak detection in soil: High-fidelity digital colorimetry with machine learning and ACES AP0	11
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models	11
An advanced variable selection method based on information gain and Fisher criterion reselection iteration for multivariate calibration	11
Quantum chemical descriptors in quantitative structure–activity relationship models and their applications	11
An approach based on virtual samples for gasoline discrimination using physicochemical properties or distillation curves	10
Using hierarchical information-theoretic criteria to optimize subsampling of extensive datasets	10
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial	10
Editorial Board	10
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	10
Editorial Board	10
A temporal clustering method fusing deep convolutional autoencoders and dimensionality reduction methods and its application in air quality visualization	10
Editorial Board	10
Editorial Board	10
New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models	10
Editorial Board	10
Optimization of an analytical method based on SPME-Arrow and chemometrics for the characterization of the aroma profile of commercial bread	10
Editorial Board	10
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	10
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	10
Discrimination of the pollution grade of metal elements in atmospherically deposited particulate matter via laser-induced breakdown spectroscopy combined with machine learning method	10
Maximum likelihood factor analysis for resolution of noisy smartphone based diffuse reflectance data from CdS pigments	10
Enhancing standardization through score-augmented projection-based calibration transfer	10
A simple and rapid spectrophotometric method coupled with intelligent approaches for the simultaneous determination of antiepileptic drugs in pharmaceutical formulations, biological, serological, and	9
Chemical information obtained from multicomponent spectra by means of Score-based Quantitative Principal Component Analysis	9
Constructing 2-level foldover designs with minimal aliasing	9
A latent space-based multivariate capability index: A new paradigm for raw material supplier selection in industry 4.0	9
Estimation and variable selection in joint mean and dispersion models applied to mixture experiments	9
A knowledge-informed burst-sparsity learning (BSL) with non-uniform pattern-coupled prior for spectroscopic regression	9
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data	9
A hybrid feature selection method for predicting lysine malonylation sites in proteins via machine learning	9
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	9
Editorial Board	9
PLS and kernel SVM based hybrid classifier for discriminating FTIR spectrum data with limited sample size	9
A long sequence NOx emission prediction model for rotary kilns based on transformer	9
Mitigation of oil spills from synthetic seawater using human hair – Experimentation, modeling and optimization	9

Comparing CalReg performance with other multivariate methods for estimating selected soil properties from Moroccan agricultural regions using NIR spectroscopy	9
Editorial Board	9
QualAnalysis, a new tool in environmental chemistry for a faster qualitative analysis	9
Editorial Board	9
Editorial Board	9
A multi-task learning approach for chemical process abnormity locations and fault classifications	9
Editorial Board	9
An analytical approach based on excitation-emission fluorescence spectroscopy and chemometrics for the screening of prostate cancer through urine analysis: A proof–of–concept study	9
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	8
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection	8
Investigation on the combined model of sensor drift compensation and open-set gas recognition based on electronic nose datasets	8
Rock lithological instance classification by hyperspectral images using dimensionality reduction and deep learning	8
Two-way and three-way resolutions of fluorescence excitation-emission dataset for the co-estimation of two pharmaceuticals in a binary mixture	8
Simultaneous class-modelling in chemometrics: A generalization of Partial Least Squares class modelling for more than two classes by using error correcting output code matrices	8
Editorial Board	8
Chemistry-informed machine learning: Using chemical property features to improve gas classification performance	8
Spectra data calibration based on deep residual modeling of independent component regression	8
Exploratory analysis of hyperspectral imaging data	8
Model development using hybrid method for prediction of drug release from biomaterial matrix	8
Comparisons of parametric and non-parametric methods for analyzing RT-PCR experiment data	8
Integrative and sparse singular value decomposition method for biclustering analysis in multi-sources dataset	8
Mid infrared spectroscopy and milk quality traits: A data analysis competition at the “International Workshop on Spectroscopy and Chemometrics 2021”	8
Improved understanding and prediction of pear fruit firmness with variation partitioning and sequential multi-block modelling	8
Multi-objective feature selection algorithm using Beluga Whale Optimization	8
NMVI: A data-splitting based imputation technique for distinct types of missing data	8
Logical analysis of sample pooling for qualitative analytical testing	8
Chemometrics web app's part 2: Dimensionality reduction and exploratory analysis	8
Pollution parameters evaluation of wastewater collected at different treatment stages from wastewater treatment plant based on E-nose and E-tongue systems combined with chemometric techniques	8
Extended Gaussian mixture regression for forward and inverse analysis	8
Nonlocal, local and global preserving stacked autoencoder based fault detection method for nonlinear process monitoring	7
Multimodal multisample spectroscopic imaging analysis of tumor tissues using multivariate curve resolution	7
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows	7
A combined volume correction and standard addition step to simplify environmental chemical analysis	7
Improving Amphetamine-type Stimulants drug classification using chaotic-based time-varying binary whale optimization algorithm	7
Multi-modal hybrid modeling strategy based on Gaussian Mixture Variational Autoencoder and spatial–temporal attention: Application to industrial process prediction	7
SEBP_HNHC: Stacking Ensemble-based Bi-level Predictor for Human Non-Histone Crotonylation combining with iterative feature representation strategy	7
Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring	7
A new methodology to robustify an experimental design: Application to the Baranyi model	7
Peak-aware guided filtering for spectrum signal denoising	7
Simultaneous fault detection and isolation based on multi-task long short-term memory neural networks	7
Robust bootstrapped Mandel's h and k statistics for outlier detection in interlaboratory studies	7
A low-cost calibration method for the infrared sensor array for quantitative analysis of natural gas	7
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	7
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	7
Improving the sensitivity of statistical process monitoring of manifolds embedded in high-dimensional spaces: The truncated-Q statistic	7
A quasi-qualitative strategy for FT-NIR discriminant prediction: Case study on rapid detection of soil organic matter	7
Estimation of nitrogen content in cucumber plant (Cucumis sativus L.) leaves using hyperspectral imaging data with neural network and partial least squares regressions	7
A Bayesian inferential sensor for predicting the reactant concentration in an exothermic chemical process	7
Optimal designs for a non-linear model for the pharmacokinetics of ethanol elimination in the human body	7
EasyCID: Make component identification easy in Raman spectroscopy	7
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	7
The scope of applicability of the selected class-modelling methods	7
Rearrangement of incomplete multi-omics datasets combined with ComDim for evaluating replicate cross-platform variability and batch influence	7
RadarTSR: A new algorithm for cellwise and rowwise outlier detection and missing data imputation	7
MaskDNA-PGD: An innovative deep learning model for detecting DNA methylation by integrating mask sequences and adversarial PGD training as a data augmentation method	7
Chemometrics and electrochemistry joined hands to develop a novel and intelligent electronic device for simultaneous determination of malathion and diazinon in fruit juices: A progress in multidiscipl	7
COVID-19 diagnosis utilizing wavelet-based contrastive learning with chest CT images	7
Likelihood ratio-based probabilistic classifier	7
Modifying genetic algorithm by dynamic memory and solution reconstructing mechanism for selectivity control of chemical sensors	7
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism	7
Adversarial nets for baseline correction in spectra processing	7
Online state and inputs identification for stochastic systems using recursive expectation-maximization algorithm	7