Chemometrics and Intelligent Laboratory Systems

Article	Citations
Editorial Board	140
Joint state and process inputs estimation for state-space models with Student’s t-distribution	85
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	77
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	75
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	66
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	64
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	61
Editorial Board	59
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems	59
RKPCA-based approach for fault detection in large scale systems using variogram method	56
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users	55
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	52
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	52
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	49
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	46
Estimating the boundaries of the feasible profiles in the bilinear decomposition of multi-component data matrices	44
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	43
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	40
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	38
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	37
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	37
An unsupervised gene selection method based on multivariate normalized mutual information of genes	35
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models	34
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism	34
Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring	34

BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	33
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection	32
Heterogeneous ensemble learning applied to UV-VIS identification of multi-class pesticides by high-performance liquid chromatography with diode array detector (HPLC/DAD)	31
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	31
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data	30
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	29
Multi-objective feature selection algorithm using Beluga Whale Optimization	27
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	27
Adversarial nets for baseline correction in spectra processing	26
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals	26
Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities	26
PLS and kernel SVM based hybrid classifier for discriminating FTIR spectrum data with limited sample size	25
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy	24
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows	23
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis	23
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling	23
Optimal sample plans for multiresponse and multisubject experiments	22
Just-in-time process soft sensor with spatiotemporal graph decoupled learning	22
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
Experimental-based groundwater salinization from the carbonate aquifer of eastern Saudi Arabia: Insight into machine learning coupled with meta-heuristic algorithms	21
Discriminating the salivary profile of athletes using ATR-FTIR spectroscopy and chemometrics	21
How the experimental design associated with objectivized sensory analysis can be used to predict odor quality of gaseous mixtures?	21
Multistep virtual screening based identification of homeodomain-interacting protein kinase 2 inhibitors: An opportunity for treating Chronic Kidney Disease	21
Mechanism- and data-driven based dynamic hybrid modeling for multi-condition processes	20
Why matrix-decomposition of overlapped light spectroscopic features leads to overfitting in certain cases ?	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
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	20
Resolution enhancement of angular plasmonic biochemical sensors via optimizing centroid algorithm	20
Multi-resolution transmission image registration based on “Terrace Compression Method” and normalized mutual information	20
Editorial Board	20
Domain invariant covariate selection (Di-CovSel) for selecting generalized features across domains	20
Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods	19
Lifting the limitations of Gaussian mixture regression through coupling with principal component analysis and deep autoencoding	18
Exploring the scores: Procrustes analysis for comprehensive exploration of multivariate data	18
Using drug-drug and protein-protein similarities as feature vector for drug-target binding prediction	18
Integration of near-infrared spectroscopy and aquaphotomics for discrimination of cultured cancerous cells using phenol red	18
A novel approach for water quality classification based on the integration of deep learning and feature extraction techniques	18
Editorial Board	17
Algae content prediction based on transfer learning and mean impact value	17
A bidirectional dictionary LASSO regression method for online water quality detection in wastewater treatment plants	17
Editorial Board	17
An accurate prediction of drug–drug interactions and side effects by using integrated convolutional and BiLSTM networks	17
Method for Automatic Generation of Indirect Hard Models using crossvalidation (MAGIC) for the spectral analysis of mixture spectra	17
Application of linear and nonlinear pattern recognition techniques for discrimination of fluoroquinolones using modified AgNPs-based colorimetric sensor array	17
Chemometrics web app part 1: Data handling	17
Transductive transfer broad learning for cross-domain information exploration and multigrade soft sensor application	17
Editorial Board	17
Urban river ammonia nitrogen prediction model based on improved whale optimization support vector regression mixed synchronous compression wavelet transform	17
Editorial Board	17

Sequential multiblock partial least squares discriminant analysis for assessing prostate cancer aggressiveness with multiparametric magnetic resonance imaging	17
On the factor ambiguity of MCR problems for blockwise incomplete data sets	17
Automatic neural network hyperparameter optimization for extrapolation: Lessons learned from visible and near-infrared spectroscopy of mango fruit	16
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning	16
An attention-based deep convolutional neural network for classification and grading of interferents in serum specimens	16
A novel multisensory quality index of a food product: An analysis of a sausage properties	16
An implementation of a hybrid method based on machine learning to identify biomarkers in the Covid-19 diagnosis using DNA sequences	16
Comprehensive evaluation and systematic comparison of Gaussian process (GP) modelling applications in peptide quantitative structure-activity relationship	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	16
A novel approach to combine spatial and spectral information from hyperspectral images	16
A new hybrid feature selection based on Improved Equilibrium Optimization	16
Online nonlinear data reconciliation to enhance nonlinear dynamic process monitoring using conditional dynamic variational autoencoder networks with particle filters	16
Constrained principal component analysis with stochastically ordered scores for high-dimensional mass spectrometry data	16
LTFM: Long-tail few-shot module with loose coupling strategy for mineral spectral identification	15
Statistical estimation of mean Lorentzian line width in spectra by Gaussian processes	15
Development of eco-efficient limestone calcined clay cement (LC3) mortars by a multi-step experimental design	15
PLS class modelling using error correction output code matrices, entropy and NIR spectroscopy to detect deficiencies in pastry doughs	15
Exploring applications of electron ionization mass spectrometry in dense embedding space	15
Appropriate use of chemometrics for feasibility study for developing low-cost filter-based multi-parameter detection spectroscopic device for meat proximate analysis	15
Improved swarm intelligence algorithms with time-varying modified Sigmoid transfer function for Amphetamine-type stimulants drug classification	15
Design of Poly(lactic-co-glycolic acid) nanoparticles in drug delivery by artificial intelligence methods to find the conditions of nanoparticles synthesis	14
Optimum design for ill-conditioned models: K–optimality and stable parameterizations	14
Application of iterative distance correlation and PLS for wavelength interval selection in near infrared spectroscopy	14
An intelligent feature selection method using binary teaching-learning based optimization algorithm and ANN	14
Ganoderma boninense classification based on near-infrared spectral data using machine learning techniques	14
Assessing the resilience of optimal solutions in multiobjective problems	14
Full-spectrum LIBS quantitative analysis based on heterogeneous ensemble learning model	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
VAE-SIMCA — Data-driven method for building one class classifiers with variational autoencoders	13
Designing bulk metallic glasses materials with higher reduced glass transition temperature via machine learning	13
Does the fish rot from the head? Hyperspectral imaging and machine learning for the evaluation of fish freshness	13
A combined classification modeling strategy for detection and identification of extra virgin olive oil adulteration using Raman spectroscopy	13
Editorial Board	13
Investigating oral biofluid markers as a tool for the chemometric discrimination of different physical exercise intensities utilizing ATR-FTIR spectroscopy	13
PLS multi-step regressions in data paths	13
A spectrum denoising method based on low-rank recovery dictionary learning with its application to chemical oxygen demand detection	12
Federated auto-encoder and XGBoost schemes for multi-omics cancer detection in distributed fog computing paradigm	12
Supervised and penalized baseline correction	12
A new type of robust designs for chemometrics and computer experiments	12
Editorial Board	12
A conjunction of sn-2 fatty acids and overall fatty acid composition combined with chemometric techniques increase the effectiveness of lard detection in fish feed	12
Design the arbitrary order calculus operator by a simulated hyperbolic function for analytical applications	12
Virtual biopsies for breast cancer using MCR-ALS perfusion-based biomarkers and double cross-validation PLS-DA	12
Chemometrics driven portable Vis-SWNIR spectrophotometer for non-destructive quality evaluation of raw tomatoes	12
Selection of reference samples for updating multivariate calibration models used in the analysis of pig faeces	12
Editorial Board	12
Multivariate curve resolution of incomplete and partly trilinear multiblock datasets	12
Gaussian Processes for radiation dose prediction in nuclear power plant reactors	12
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	11
Mixture Gaussian process model with Gaussian mixture distribution for big data	11
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks	11
Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor	11
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
Weighted LASSO variable selection for the analysis of FTIR spectra applied to the prediction of engine oil degradation	11
The application of positive matrix factorization with diagnostics to BIG DATA	11
Variable selection and inference strategies for multiple compositional regression	11
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom	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
ATR-FTIR spectroscopy for the routine quality control of exosome isolations	11
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor	11
Fused LassoNet: Sequential feature selection for spectral data with neural networks	11
The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index	11
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	11
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease	11
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms	11
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction	11
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial	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
On-the-fly spectral unmixing based on Kalman filtering	11
A new data processing strategy combined with a convolutional neural network for rapid and accurate prediction of geographical classifications of natural products	11
A novel soft sensor approach for industrial quality prediction based TCN with spatial and temporal attention	11
In silico prediction of fragrance retention grades for monomer flavors using QSPR models	10
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	10
Efficient lipophilicity prediction of molecules employing deep-learning models	10
Multimodal multisample spectroscopic imaging analysis of tumor tissues using multivariate curve resolution	10
Likelihood ratio-based probabilistic classifier	10
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks	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
A combined volume correction and standard addition step to simplify environmental chemical analysis	10
AQbD approach for the development of an analytical procedure for the separation of cephalosporin drugs and their degradation products	10
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	10
Editorial Board	10
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	10
Logical analysis of sample pooling for qualitative analytical testing	10
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	10
MacroPARAFAC for handling rowwise and cellwise outliers in incomplete multiway data	9
A rapid automatic spectroscopic identification method of environmental microplastics	9
A multi-level fine-tuned deep learning based approach for binary classification of diabetic retinopathy	9
MaskDNA-PGD: An innovative deep learning model for detecting DNA methylation by integrating mask sequences and adversarial PGD training as a data augmentation method	9
Editorial Board	9
Toward effective SVM sample reduction based on fuzzy membership functions	9
Temperature modeling of wave rotor refrigeration process based on elastic net variable selection and deep belief network	9
An alternative point of view on PLS	9
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	9
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	9
Insights into the influence of matrix fragments on FT-IR-based meat and bone meal species-specific analysis	9
Hybrid factors latent Gaussian process modeling with wasserstein distance for soft sensing of extruder processes	9
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression	9
ONVAR: A simultaneous component analysis approach for disentangling outlying and non-outlying variables	9
Looking for a hyper polyhedron within the multidimensional space of Design Space from the results of Designs of Experiments	9
Pheomelanin subunit non-destructive quantification by Raman spectroscopy and multivariate curve resolution-alternating least squares (MCR-ALS)	9
Simulation and quantitative analysis of Raman spectra in chemical processes with autoencoders	9
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection	9
Editorial Board	9
Multivariate calibration on heterogeneous samples	8
Effective prediction of drug – target interaction on HIV using deep graph neural networks	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
Combination of machine learning and COSMO-RS thermodynamic model in predicting solubility parameters of coformers in production of cocrystals for enhanced drug solubility	8
A novel second-order calibration algorithm for processing fluorescence data with scattering: Three-direction resection ATLD	8
Deep Tutti Frutti: Exploring CNN architectures for dry matter prediction in fruit from multi-fruit near-infrared spectra	8
Digital design of new products: accounting for output correlation via a novel algebraic formulation of the latent-variable model inversion problem	8
The effect of alternating fragmentor voltages of LC-MS in full scan mode on data quality: A comparative study	8
DeepnsSNPs: Accurate prediction of non-synonymous single-nucleotide polymorphisms by combining multi-scale convolutional neural network and residue environment information	8
Classifying COVID-19 based on amino acids encoding with machine learning algorithms	8
A flame image soft sensor for oxygen content prediction based on denoising diffusion probabilistic model	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
Quantitative analysis of soil cadmium content based on the fusion of XRF and Vis-NIR data	8
Optimization of pre-processing and data fusion strategies for multi-block spectroscopic characterization of cellular growth phases in the chlorophyte, Tetraselmis suecica	8
A regularised logistic regression model with structured features for classification of geographical origin in olive oils	8
Developing semi-supervised variational autoencoder-generative adversarial network models to enhance quality prediction performance	8
Temporal graph convolutional network soft sensor for molecular weight distribution prediction	8
Data acquisition and data analysis in colorimetric sensor arrays	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	7
Machine learning algorithm for cluster analysis of mixed dataset based on instance-cluster closeness metric	7
Development of a data-driven scientific methodology: From articles to chemometric data products	7
A hybrid deep convolutional neural network-based electronic nose for pollution detection purposes	7
Exploring NIR spectroscopy data: A practical chemometric tutorial for analyzing freeze-dried pharmaceutical formulations	7
An iterative conditional variable selection method for constraint-based time series causal discovery	7
Normalization approaches for extracellular vesicle-derived lipidomic fingerprints – A human milk case study	7
Adaptive boost approach for possible leads of triple-negative breast cancer	7
GCIMS: An R package for untargeted gas chromatography – Ion mobility spectrometry data processing	7
Surface oxides characterization based on hyperspectral observations	7
Correntropy long short term memory soft sensor for quality prediction in industrial polyethylene process	7
Editorial Board	7
Model-level Weight Update Domain Adaptive Dynamic CNN Soft Sensor for Free Calcium Ion Concentration in Cement Clinker	7
Multi-task learning for energy consumption forecasting of methyl chlorosilanes fractional distillation process	7
A 1D-CNN model for the early detection of citrus Huanglongbing disease in the sieve plate of phloem tissue using micro-FTIR	7
Adjusting plant operating conditions to widen multivariate specification regions for incoming raw materials – An optimization framework	7
MSroi: A pre-processing tool for mass spectrometry-based studies	7
End-point determination of the extraction processes for Stevia rebaudiana Bertoni leaves by near-infrared spectroscopy	7
A sparse fused group lasso regression model for fourier-transform infrared spectroscopic data with application to purity prediction in olive oil blends	7
An extension of PARAFAC to analyze multi-group three-way data	7
Optimal designs for Antoine Equation	7
Redundancy analysis includes analysis of variance-simultaneous component analysis (ASCA) and outperforms its extensions	7
An improved statistical approach for conformational analysis from 13C NMR chemical shifts	7
Quantification of miRNAs by mass spectrometry based on DNase I-assisted amplification with the aid of a chemometric model	7
A generation of synthetic samples and artificial outliers via principal component analysis and evaluation of predictive capability in binary classification models	7
Addressing adulteration challenges of dried oregano leaves by NIR HyperSpectral Imaging	7
An enhanced IWCARS method for measuring soil available potassium	7
On problematic practice of using normalization in self-modeling/multivariate curve resolution (S/MCR)	7
DWUT-MLP: Classification of anticancer drug response using various feature selection and classification techniques	7
Editorial Board	7
Utilization of artificial intelligence for evaluation of targeted cancer therapy via drug nanoparticles to estimate delivery efficiency to various sites	7
Extended atom-based and bond-based group contribution descriptor and its application to melting point prediction of energetic compounds	7
Aging prediction in single based propellants using hybrid strategy of machine learning and genetic algorithm	7
Editorial Board	7
Chemometrics in food science and technology: A bibliometric study	7
MA-XRF datasets analysis based on convolutional neural network: A case study on religious panel paintings	7
A novel multivariate curve resolution based strategy for multi-omic integration of toxicological data	7
A scalable, data analytics workflow for image-based morphological profiles	7
How noise affects the band boundaries in multivariate curve resolution	6
A multi-output hybrid prediction model for key indicators of wastewater treatment processes	6
Development of a non-targeted approach using three handheld spectrometers combined with ensemble classifiers for authentication of bovine milk	6
Evaluation of a robust regression method (RoBoost-PLSR) to predict biochemical variables for agronomic applications: Case study of grape berry maturity monitoring	6
Calibration transfer by likelihood maximization: A standard-free approach capable of handling non-overlapping wavelength ranges	6
Supervised feature selection on gene expression microarray datasets using manifold learning	6
I-divergence based statistical inference for heteroscedasticity and compounds of arsenic contamination in Chile	6
An advanced variable selection method based on information gain and Fisher criterion reselection iteration for multivariate calibration	6
γ-polyglutamic acid fermentation monitoring with ATR-FTIR spectroscopy based on a shallow convolutional neural network combined with data augmentation and attention module	6
Robust probabilistic principal component regression with switching mixture Gaussian noise for soft sensing	6
Implication of phenol red in quantification of cultured cancerous cells using near-infrared spectroscopy and aquaphotomics	6