Chemometrics and Intelligent Laboratory Systems

Article	Citations
Editorial Board	159
Joint state and process inputs estimation for state-space models with Student’s t-distribution	89
An unsupervised gene selection method based on multivariate normalized mutual information of genes	81
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	81
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	73
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	66
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models	63
RKPCA-based approach for fault detection in large scale systems using variogram method	63
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	59
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	57
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	55
Estimating the boundaries of the feasible profiles in the bilinear decomposition of multi-component data matrices	53
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	52
Editorial Board	51
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users	46
Identification of Monteverdia ilicifolia by fourier-transform mid-infrared spectroscopy associated with chemometrics and machine learning	42
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	39
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	39
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	38
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	36
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	36
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	35
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	35
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems	33
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism	32

Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring	31
Heterogeneous ensemble learning applied to UV-VIS identification of multi-class pesticides by high-performance liquid chromatography with diode array detector (HPLC/DAD)	30
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	29
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data	29
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	29
PLS and kernel SVM based hybrid classifier for discriminating FTIR spectrum data with limited sample size	28
Multi-objective feature selection algorithm using Beluga Whale Optimization	27
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals	27
Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities	24
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows	24
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	24
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling	24
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis	23
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	23
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy	23
Just-in-time process soft sensor with spatiotemporal graph decoupled learning	23
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection	23
UV spectroscopy as a quantitative monitoring tool in a dairy side-stream fractionation process	22
Field-deployable real-time AI System for chemical warfare agent detection using YOLOv8 and colorimetric sensors	22
Optimal sample plans for multiresponse and multisubject experiments	21
Multistep virtual screening based identification of homeodomain-interacting protein kinase 2 inhibitors: An opportunity for treating Chronic Kidney Disease	21
How the experimental design associated with objectivized sensory analysis can be used to predict odor quality of gaseous mixtures?	21
Multi-resolution transmission image registration based on “Terrace Compression Method” and normalized mutual information	21
Exploring the scores: Procrustes analysis for comprehensive exploration of multivariate data	20
Why matrix-decomposition of overlapped light spectroscopic features leads to overfitting in certain cases ?	20
Integration of near-infrared spectroscopy and aquaphotomics for discrimination of cultured cancerous cells using phenol red	20
A new approach using the genetic algorithm for parameter estimation in multiple linear regression with long-tailed symmetric distributed error terms: An application to the Covid-19 data	20
Domain invariant covariate selection (Di-CovSel) for selecting generalized features across domains	20
Mechanism- and data-driven based dynamic hybrid modeling for multi-condition processes	20
Experimental-based groundwater salinization from the carbonate aquifer of eastern Saudi Arabia: Insight into machine learning coupled with meta-heuristic algorithms	19
Using drug-drug and protein-protein similarities as feature vector for drug-target binding prediction	19
Lifting the limitations of Gaussian mixture regression through coupling with principal component analysis and deep autoencoding	19
Developing a novel and intelligent chemometrics-assisted molecularly imprinted electrochemical sensor: Application to the improvement of the efficiency of the treatment of Parkinson's disease	19
Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods	19
Chemometrics web app part 1: Data handling	19
Transductive transfer broad learning for cross-domain information exploration and multigrade soft sensor application	19
Sequential multiblock partial least squares discriminant analysis for assessing prostate cancer aggressiveness with multiparametric magnetic resonance imaging	19
Discriminating the salivary profile of athletes using ATR-FTIR spectroscopy and chemometrics	18
Editorial Board	18
Resolution enhancement of angular plasmonic biochemical sensors via optimizing centroid algorithm	18
Editorial Board	18
On the factor ambiguity of MCR problems for blockwise incomplete data sets	18
A bidirectional dictionary LASSO regression method for online water quality detection in wastewater treatment plants	18
Editorial Board	18
A novel multisensory quality index of a food product: An analysis of a sausage properties	17
Method for Automatic Generation of Indirect Hard Models using crossvalidation (MAGIC) for the spectral analysis of mixture spectra	17
Editorial Board	17
Application of linear and nonlinear pattern recognition techniques for discrimination of fluoroquinolones using modified AgNPs-based colorimetric sensor array	17
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning	17
Urban river ammonia nitrogen prediction model based on improved whale optimization support vector regression mixed synchronous compression wavelet transform	16

An implementation of a hybrid method based on machine learning to identify biomarkers in the Covid-19 diagnosis using DNA sequences	16
A novel approach to combine spatial and spectral information from hyperspectral images	16
Comprehensive evaluation and systematic comparison of Gaussian process (GP) modelling applications in peptide quantitative structure-activity relationship	16
Automatic neural network hyperparameter optimization for extrapolation: Lessons learned from visible and near-infrared spectroscopy of mango fruit	16
Online nonlinear data reconciliation to enhance nonlinear dynamic process monitoring using conditional dynamic variational autoencoder networks with particle filters	16
An unsupervised domain adaptation regression method in kernel partial least squares subspace embedded with joint statistical and manifold alignment for Fourier-transform infrared spectroscopy in agri-	16
Algae content prediction based on transfer learning and mean impact value	16
Gradient Boosted Tree model: A fast track tool for predicting the Atmospheric Pressure Chemical Ionization-Mass Spectrometry signal of antipsychotics based on molecular features and experimental setti	15
A combined classification modeling strategy for detection and identification of extra virgin olive oil adulteration using Raman spectroscopy	15
Exploring applications of electron ionization mass spectrometry in dense embedding space	15
A new hybrid feature selection based on Improved Equilibrium Optimization	15
Improved swarm intelligence algorithms with time-varying modified Sigmoid transfer function for Amphetamine-type stimulants drug classification	15
Constrained principal component analysis with stochastically ordered scores for high-dimensional mass spectrometry data	15
An accurate prediction of drug–drug interactions and side effects by using integrated convolutional and BiLSTM networks	15
Statistical estimation of mean Lorentzian line width in spectra by Gaussian processes	15
Ganoderma boninense classification based on near-infrared spectral data using machine learning techniques	14
PLS class modelling using error correction output code matrices, entropy and NIR spectroscopy to detect deficiencies in pastry doughs	14
LTFM: Long-tail few-shot module with loose coupling strategy for mineral spectral identification	14
Optimum design for ill-conditioned models: K–optimality and stable parameterizations	14
An attention-based deep convolutional neural network for classification and grading of interferents in serum specimens	14
A sensitive efficient multiple predictable feature extraction and fusion method for complicated industrial fault detection	14
Design of Poly(lactic-co-glycolic acid) nanoparticles in drug delivery by artificial intelligence methods to find the conditions of nanoparticles synthesis	14
Application of iterative distance correlation and PLS for wavelength interval selection in near infrared spectroscopy	14
Appropriate use of chemometrics for feasibility study for developing low-cost filter-based multi-parameter detection spectroscopic device for meat proximate analysis	13
Assessing the resilience of optimal solutions in multiobjective problems	13
An intelligent feature selection method using binary teaching-learning based optimization algorithm and ANN	13
Editorial Board	13
VAE-SIMCA — Data-driven method for building one class classifiers with variational autoencoders	13
Considerations for missing data, outliers and transformations in permutation testing for ANOVA with multivariate responses	13
Multi source deep learning method for drug-protein interaction prediction using k-mers and chaos game representation	13
Designing bulk metallic glasses materials with higher reduced glass transition temperature via machine learning	13
A spectrum denoising method based on low-rank recovery dictionary learning with its application to chemical oxygen demand detection	13
Investigating oral biofluid markers as a tool for the chemometric discrimination of different physical exercise intensities utilizing ATR-FTIR spectroscopy	13
Does the fish rot from the head? Hyperspectral imaging and machine learning for the evaluation of fish freshness	13
Development of eco-efficient limestone calcined clay cement (LC3) mortars by a multi-step experimental design	13
Editorial Board	13
PLS multi-step regressions in data paths	13
Editorial Board	12
Virtual biopsies for breast cancer using MCR-ALS perfusion-based biomarkers and double cross-validation PLS-DA	12
A novel soft sensor approach for industrial quality prediction based TCN with spatial and temporal attention	12
A unifying framework for modelling non-negative bi-linear, tri-linear and “in-between” data in chemometrics. Part I: Theoretical framework and concepts	12
The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index	12
Gaussian Processes for radiation dose prediction in nuclear power plant reactors	12
Design the arbitrary order calculus operator by a simulated hyperbolic function for analytical applications	12
Multivariate curve resolution of incomplete and partly trilinear multiblock datasets	12
A new data processing strategy combined with a convolutional neural network for rapid and accurate prediction of geographical classifications of natural products	12
Federated auto-encoder and XGBoost schemes for multi-omics cancer detection in distributed fog computing paradigm	12
Chemometrics driven portable Vis-SWNIR spectrophotometer for non-destructive quality evaluation of raw tomatoes	12
Weighted LASSO variable selection for the analysis of FTIR spectra applied to the prediction of engine oil degradation	12
Supervised and penalized baseline correction	12
On-the-fly spectral unmixing based on Kalman filtering	12
Automatic non-destructive estimation of polyphenol oxidase and peroxidase enzyme activity levels in three bell pepper varieties by Vis/NIR spectroscopy imaging data based on machine learning methods	12
Full-spectrum LIBS quantitative analysis based on heterogeneous ensemble learning model	12
The application of positive matrix factorization with diagnostics to BIG DATA	12
Selection of reference samples for updating multivariate calibration models used in the analysis of pig faeces	12
A new type of robust designs for chemometrics and computer experiments	12
State-of-the-art review on applications of various machine learning models in biodiesel production	12
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings	11
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys	11
Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor	11
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial	11
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom	11
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks	11
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	11
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease	11
Variable selection and inference strategies for multiple compositional regression	11
Mixture Gaussian process model with Gaussian mixture distribution for big data	11
In silico prediction of fragrance retention grades for monomer flavors using QSPR models	11
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	11
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	11
Fused LassoNet: Sequential feature selection for spectral data with neural networks	11
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction	11
A novel non-integer order Savitzky–Golay derivative function of visible and near-infrared spectra for improving prediction accuracy of phosphorus in pig manure	11
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor	11
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms	11
ATR-FTIR spectroscopy for the routine quality control of exosome isolations	11
AQbD approach for the development of an analytical procedure for the separation of cephalosporin drugs and their degradation products	10
MaskDNA-PGD: An innovative deep learning model for detecting DNA methylation by integrating mask sequences and adversarial PGD training as a data augmentation method	10
New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models	10
Logical analysis of sample pooling for qualitative analytical testing	10

Hybrid factors latent Gaussian process modeling with wasserstein distance for soft sensing of extruder processes	10
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection	10
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks	10
Editorial Board	10
A combined volume correction and standard addition step to simplify environmental chemical analysis	10
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	10
Likelihood ratio-based probabilistic classifier	10
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	10
Multimodal multisample spectroscopic imaging analysis of tumor tissues using multivariate curve resolution	10
Looking for a hyper polyhedron within the multidimensional space of Design Space from the results of Designs of Experiments	9
Temperature modeling of wave rotor refrigeration process based on elastic net variable selection and deep belief network	9
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	9
An alternative point of view on PLS	9
Editorial Board	9
Pheomelanin subunit non-destructive quantification by Raman spectroscopy and multivariate curve resolution-alternating least squares (MCR-ALS)	9
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	9
Editorial Board	9
A rapid automatic spectroscopic identification method of environmental microplastics	9
Simulation and quantitative analysis of Raman spectra in chemical processes with autoencoders	9
Data acquisition and data analysis in colorimetric sensor arrays	9
Insights into the influence of matrix fragments on FT-IR-based meat and bone meal species-specific analysis	9
MacroPARAFAC for handling rowwise and cellwise outliers in incomplete multiway data	9
A multi-level fine-tuned deep learning based approach for binary classification of diabetic retinopathy	9
Multiscale transfer learning improves soil calcium carbonate equivalent measurement in data-limited regions using Vis-NIR spectroscopy	9
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	9
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression	9
Developing semi-supervised variational autoencoder-generative adversarial network models to enhance quality prediction performance	8
A regularised logistic regression model with structured features for classification of geographical origin in olive oils	8
Addressing adulteration challenges of dried oregano leaves by NIR HyperSpectral Imaging	8
Editorial Board	8
Multi-task learning for energy consumption forecasting of methyl chlorosilanes fractional distillation process	8
Evaluation of the potential of near infrared hyperspectral imaging for monitoring the invasive brown marmorated stink bug	8
Prediction of viral-host interactions of COVID-19 by computational methods	8
The effect of alternating fragmentor voltages of LC-MS in full scan mode on data quality: A comparative study	8
Multivariate calibration on heterogeneous samples	8
Toward effective SVM sample reduction based on fuzzy membership functions	8
Neural Reinforcement-Oriented Hyperspectral Image Compression: Adaptive Approaches for Enhanced Quality	8
A novel multivariate curve resolution based strategy for multi-omic integration of toxicological data	8
Quantification of miRNAs by mass spectrometry based on DNase I-assisted amplification with the aid of a chemometric model	8
Comparing data driven soft independent class analogy (DD-SIMCA) and one class partial least square (OC-PLS) to authenticate sacha inchi (Plukenetia volubilis L.) oil using portable NIR spectrometer	8
Model-level Weight Update Domain Adaptive Dynamic CNN Soft Sensor for Free Calcium Ion Concentration in Cement Clinker	8
Applications of artificial intelligence and machine learning in combination with surface-enhanced Raman spectroscopy (SERS)	8
Combination of machine learning and COSMO-RS thermodynamic model in predicting solubility parameters of coformers in production of cocrystals for enhanced drug solubility	8
Optimization of pre-processing and data fusion strategies for multi-block spectroscopic characterization of cellular growth phases in the chlorophyte, Tetraselmis suecica	8
Temporal graph convolutional network soft sensor for molecular weight distribution prediction	8
Identifying 124 new anti-HIV drug candidates in a 37 billion-compound database: An integrated approach of machine learning (QSAR), molecular docking, and molecular dynamics simulation	8
Digital design of new products: accounting for output correlation via a novel algebraic formulation of the latent-variable model inversion problem	8
A scalable, data analytics workflow for image-based morphological profiles	8
Machine learning algorithm for cluster analysis of mixed dataset based on instance-cluster closeness metric	8
A generation of synthetic samples and artificial outliers via principal component analysis and evaluation of predictive capability in binary classification models	8
Classifying COVID-19 based on amino acids encoding with machine learning algorithms	8
Quantitative analysis of soil cadmium content based on the fusion of XRF and Vis-NIR data	8
Deep Tutti Frutti: Exploring CNN architectures for dry matter prediction in fruit from multi-fruit near-infrared spectra	8
DeepnsSNPs: Accurate prediction of non-synonymous single-nucleotide polymorphisms by combining multi-scale convolutional neural network and residue environment information	8
Effective prediction of drug – target interaction on HIV using deep graph neural networks	8
A novel second-order calibration algorithm for processing fluorescence data with scattering: Three-direction resection ATLD	8
A flame image soft sensor for oxygen content prediction based on denoising diffusion probabilistic model	8