Chemometrics and Intelligent Laboratory Systems

Article	Citations
Editorial Board	219
Identification of Monteverdia ilicifolia by fourier-transform mid-infrared spectroscopy associated with chemometrics and machine learning	105
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	87
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	81
Editorial Board	63
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	60
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	57
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	48
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	46
When just-in-time learning meets deep learning: An industrial quality prediction practice on deep partial least squares model	42
On designing robust and efficient CUSUM chart for mean monitoring: An application in chemical engineering for polymerization reactors	41
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users	37
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models	37
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems	36
RKPCA-based approach for fault detection in large scale systems using variogram method	36
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	35
MGD-CNN: An end-to-end convolutional neural network model for collaborative preprocessing of Raman spectra	35
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	34
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	34
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	33
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	32
Bayesian optimization for interval selection in PLS models	31
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	31
Integrating experimental data and machine learning for enhanced modeling of diclofenac release from calcium alginate–gum arabic microcapsules	30
Joint state and process inputs estimation for state-space models with Student’s t-distribution	29

Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	29
Application of DebNet combined with fluorescence spectroscopy for rapid multi-pesticide residue classification	29
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	29
A graph-based soft sensor using feature expansion and multi-hop attention for melt index prediction	28
Moisture monitoring in fluidized bed drying of Cassia Twig granules: A TCN–GRU approach with near-infrared spectroscopy-assisted label expansion	28
Heterogeneous ensemble learning applied to UV-VIS identification of multi-class pesticides by high-performance liquid chromatography with diode array detector (HPLC/DAD)	28
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	28
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	28
A review on sample subset selection methods for multivariate modelling	28
Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities	26
Multi-objective feature selection algorithm using Beluga Whale Optimization	26
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows	26
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals	25
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy	25
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling	25
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism	25
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data	25
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	24
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	24
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis	24
Optimization of caper bud drying using the DT_LSBOOST model: A predictive approach to improve quality and efficiency	23
Erratum to “Continual learning-enabled probabilistic PLS for adaptive multimode quality-related process monitoring” [Chemometr. Intellig. Lab. Syst. 274 (2026) 105732]	23
Sequential multiblock partial least squares discriminant analysis for assessing prostate cancer aggressiveness with multiparametric magnetic resonance imaging	23
Self-attention based Difference Long Short-Term Memory Network for Industrial Data-driven Modeling	23
How the experimental design associated with objectivized sensory analysis can be used to predict odor quality of gaseous mixtures?	23
Chemometrics web app part 1: Data handling	22
Integration of near-infrared spectroscopy and aquaphotomics for discrimination of cultured cancerous cells using phenol red	22
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	22
Discriminating the salivary profile of athletes using ATR-FTIR spectroscopy and chemometrics	22
Why matrix-decomposition of overlapped light spectroscopic features leads to overfitting in certain cases ?	21
Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods	21
Mechanism- and data-driven based dynamic hybrid modeling for multi-condition processes	21
Extraction of soil nutrient information from visible and near-infrared signals using deep learning models	21
Field-deployable real-time AI System for chemical warfare agent detection using YOLOv8 and colorimetric sensors	21
Optimal sample plans for multiresponse and multisubject experiments	20
Transductive transfer broad learning for cross-domain information exploration and multigrade soft sensor application	20
Exploring the scores: Procrustes analysis for comprehensive exploration of multivariate data	20
Just-in-time process soft sensor with spatiotemporal graph decoupled learning	20
Cardiotoxicity prediction of compounds based on multi-graph and multi-dimensional representations	19
Experimental-based groundwater salinization from the carbonate aquifer of eastern Saudi Arabia: Insight into machine learning coupled with meta-heuristic algorithms	19
UV spectroscopy as a quantitative monitoring tool in a dairy side-stream fractionation process	19
A bidirectional dictionary LASSO regression method for online water quality detection in wastewater treatment plants	19
Editorial Board	19
A new hybrid feature selection based on Improved Equilibrium Optimization	18
Quality-driven divisive K-Means: A new clustering strategy for MALDI imaging data for a more precise and less biased characterization of complex biological tissues	18
Comprehensive evaluation and systematic comparison of Gaussian process (GP) modelling applications in peptide quantitative structure-activity relationship	18
An effective MW-PCP-based intermittent fault detection method via sparse matrix factorization and noise reduction	18
A novel approach to combine spatial and spectral information from hyperspectral images	18
Application of linear and nonlinear pattern recognition techniques for discrimination of fluoroquinolones using modified AgNPs-based colorimetric sensor array	18
An implementation of a hybrid method based on machine learning to identify biomarkers in the Covid-19 diagnosis using DNA sequences	17

Automatic neural network hyperparameter optimization for extrapolation: Lessons learned from visible and near-infrared spectroscopy of mango fruit	17
Editorial Board	17
On the factor ambiguity of MCR problems for blockwise incomplete data sets	17
FT-NIR combined with multiple intelligent algorithms for rapid identification and quantitative analysis of Iron Mineral Decoction Pieces	17
Editorial Board	17
A combination of gas detection system and adaptive deep learning network (GFC-Net) to identify different production batches of beer	17
An automated preprocessing framework for near infrared spectroscopic data	16
Online nonlinear data reconciliation to enhance nonlinear dynamic process monitoring using conditional dynamic variational autoencoder networks with particle filters	16
Advancing chemical manufacturing processes through data-driven approaches: A survey	16
Explainable AI for secure and accurate prediction of bacteriophage virion proteins using NLP descriptors and transformer-guided ideal proximity matrix reconstruction	16
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning	16
An accurate prediction of drug–drug interactions and side effects by using integrated convolutional and BiLSTM networks	16
Adaptive federated learning for slide-level biomarker prediction in breast cancer via misprediction risk analysis	16
A novel multisensory quality index of a food product: An analysis of a sausage properties	16
Algae content prediction based on transfer learning and mean impact value	16
Urban river ammonia nitrogen prediction model based on improved whale optimization support vector regression mixed synchronous compression wavelet transform	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
Investigating oral biofluid markers as a tool for the chemometric discrimination of different physical exercise intensities utilizing ATR-FTIR spectroscopy	15
An intelligent feature selection method using binary teaching-learning based optimization algorithm and ANN	15
An attention-based deep convolutional neural network for classification and grading of interferents in serum specimens	15
Statistical estimation of mean Lorentzian line width in spectra by Gaussian processes	15
Optimum design for ill-conditioned models: K–optimality and stable parameterizations	15
Assessing the resilience of optimal solutions in multiobjective problems	15
Chemometrics in Brazil: The early days	15
Does the fish rot from the head? Hyperspectral imaging and machine learning for the evaluation of fish freshness	15
Appropriate use of chemometrics for feasibility study for developing low-cost filter-based multi-parameter detection spectroscopic device for meat proximate analysis	15
LTFM: Long-tail few-shot module with loose coupling strategy for mineral spectral identification	15
High-speed processing of hyperspectral images for enabling demanding industrial applications	15
PLS multi-step regressions in data paths	15
Ganoderma boninense classification based on near-infrared spectral data using machine learning techniques	14
Design of Poly(lactic-co-glycolic acid) nanoparticles in drug delivery by artificial intelligence methods to find the conditions of nanoparticles synthesis	14
Improved swarm intelligence algorithms with time-varying modified Sigmoid transfer function for Amphetamine-type stimulants drug classification	14
VAE-SIMCA — Data-driven method for building one class classifiers with variational autoencoders	14
PLS class modelling using error correction output code matrices, entropy and NIR spectroscopy to detect deficiencies in pastry doughs	14
Multi source deep learning method for drug-protein interaction prediction using k-mers and chaos game representation	14
A combined classification modeling strategy for detection and identification of extra virgin olive oil adulteration using Raman spectroscopy	14
Exploring applications of electron ionization mass spectrometry in dense embedding space	14
Gaussian Processes for radiation dose prediction in nuclear power plant reactors	13
Uncertainty of predictions in absorption spectroscopy: Modelling with quantile regression forest	13
Development of eco-efficient limestone calcined clay cement (LC3) mortars by a multi-step experimental design	13
A unifying framework for modelling non-negative bi-linear, tri-linear and “in-between” data in chemometrics. Part I: Theoretical framework and concepts	13
Weighted LASSO variable selection for the analysis of FTIR spectra applied to the prediction of engine oil degradation	13
Enhancing one-class classification performance through variable selection: A review based on advanced literature search approaches	13
Editorial Board	13
A sensitive efficient multiple predictable feature extraction and fusion method for complicated industrial fault detection	13
Application of iterative distance correlation and PLS for wavelength interval selection in near infrared spectroscopy	13
Modeling and statistical analysis of cancer drugs using M-polynomial indices for their characteristics	13
On-the-fly spectral unmixing based on Kalman filtering	13
Supervised and penalized baseline correction	13
Editorial Board	13
Automated extraction of physical parameters from depth profiling data using the MRI model	13
Considerations for missing data, outliers and transformations in permutation testing for ANOVA with multivariate responses	13
Comparative evaluation of lightweight convolutional neural network and vision transformer models for multi-class brain tumor classification using merged large MRI datasets	13
Designing bulk metallic glasses materials with higher reduced glass transition temperature via machine learning	13
An unsupervised approach to anomaly detection in near-infrared spectroscopy via Covariance-Shrunk Slow Feature Analysis	13
Coal origin identification based on visible-infrared spectroscopy and attention networks	13
A new data processing strategy combined with a convolutional neural network for rapid and accurate prediction of geographical classifications of natural products	12
Design the arbitrary order calculus operator by a simulated hyperbolic function for analytical applications	12
Selection of reference samples for updating multivariate calibration models used in the analysis of pig faeces	12
A spectrum denoising method based on low-rank recovery dictionary learning with its application to chemical oxygen demand detection	12
State-of-the-art review on applications of various machine learning models in biodiesel production	12
Multivariate curve resolution of incomplete and partly trilinear multiblock datasets	12
Chemometrics driven portable Vis-SWNIR spectrophotometer for non-destructive quality evaluation of raw tomatoes	12
A novel soft sensor approach for industrial quality prediction based TCN with spatial and temporal attention	12
Virtual biopsies for breast cancer using MCR-ALS perfusion-based biomarkers and double cross-validation PLS-DA	12
Instrumental prediction of in vivo sensory properties of emollients to allow the development of new biobased ingredients	12
Full-spectrum LIBS quantitative analysis based on heterogeneous ensemble learning model	12
Prediction of consolidation behavior of modified clayey soil reinforced with artificial geo-fibers using explainable artificial intelligence	12
Fused LassoNet: Sequential feature selection for spectral data with neural networks	11
Multiple features fusion and mixup with conditional decoder for spectral open-set recognition	11
The application of positive matrix factorization with diagnostics to BIG DATA	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
Research on quality evaluation system and grade classification of Angelica dahurica based on artificial intelligence and multispectral technology	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
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease	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
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	11
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	11
Mixture Gaussian process model with Gaussian mixture distribution for big data	11

Federated auto-encoder and XGBoost schemes for multi-omics cancer detection in distributed fog computing paradigm	11
Distortion prediction model considering process types in film manufacturing process and identification of critical process variables	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	10
Noise-robust contrastive ensemble learning for flotation process monitoring	10
New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models	10
Hybrid factors latent Gaussian process modeling with wasserstein distance for soft sensing of extruder processes	10
A multi-level fine-tuned deep learning based approach for binary classification of diabetic retinopathy	10
Logical analysis of sample pooling for qualitative analytical testing	10
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys	10
Advancing QSAR models in drug discovery for best practices, theoretical foundations, and applications in targeting nuclear factor-κB inhibitors- A bright future in pharmaceutical chemistry	10
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	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
A hybrid variable selection with cross-domain constrained ensemble (CCE) for large-scale spectroscopic data	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
Beta calibration for bounded signals: A two-stage likelihood framework for analytical chemistry	10
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection	10
Editorial Board	10
SigmaCCS2: Collision cross section prediction using molecular topological and geometric information with graph neural network	10
Likelihood ratio-based probabilistic classifier	10
Bioelectrochemical metric based on developing a novel and intelligent chemometrics-assisted electrochemical biosensor for multi-enzymatic biosensing of creatinine	10
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	10
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	10
A unified multispectral multitasking network with synchronous qualitative and quantitative analysis	10
AQbD approach for the development of an analytical procedure for the separation of cephalosporin drugs and their degradation products	10
Solutions reproducibility in multiresponse optimization problems: A new desirability-based objective function	10
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings	10
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms	10
Editorial Board	9
Application of multi-omics fusion technique based on Raman spectroscopy and metabolomics in early diagnosis and activity prediction of systemic lupus erythematosus	9
Looking for a hyper polyhedron within the multidimensional space of Design Space from the results of Designs of Experiments	9
SCPD: Splitting-based constrained parallel factor decomposition for fluorescence spectroscopy analysis	9
Multiscale transfer learning improves soil calcium carbonate equivalent measurement in data-limited regions using Vis-NIR spectroscopy	9
Textile color grading using an improved Siamese network and hyperspectral technology	9
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression	9
Resolution of overlapping spectra using signal processing and multivariate calibration methods along with UV spectrophotometry for the simultaneous analysis of anticancer and nonsteroidal anti-inflamm	9
Editorial Board	9
Deep Tutti Frutti: Exploring CNN architectures for dry matter prediction in fruit from multi-fruit near-infrared spectra	9
A flame image soft sensor for oxygen content prediction based on denoising diffusion probabilistic model	9
MacroPARAFAC for handling rowwise and cellwise outliers in incomplete multiway data	9
Investigation on different strategies of significance testing in ANOVA-simultaneous component analysis (ASCA)	9
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	9
Temperature modeling of wave rotor refrigeration process based on elastic net variable selection and deep belief network	9
Simulation and quantitative analysis of Raman spectra in chemical processes with autoencoders	9
Editorial Board	9
Toward effective SVM sample reduction based on fuzzy membership functions	9
Insights into the influence of matrix fragments on FT-IR-based meat and bone meal species-specific analysis	9
Data acquisition and data analysis in colorimetric sensor arrays	9
Gradient boosting applied to PTR-ToF-MS analysis of agrifood samples	9
Moisture content prediction in durian husk biomass via near infrared spectroscopy coupled with aquaphotomics and explainable machine learning	9
A review of multivariate modelling for x-ray fluorescence techniques	9
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
A generation of synthetic samples and artificial outliers via principal component analysis and evaluation of predictive capability in binary classification models	8
Orthogonal Bayesian calibration of XRF data for geological applications	8
A novel multivariate curve resolution based strategy for multi-omic integration of toxicological data	8
Neural reinforcement-oriented hyperspectral image compression: Adaptive approaches for enhanced quality	8
Quantitative analysis of soil cadmium content based on the fusion of XRF and Vis-NIR data	8
Effective prediction of drug – target interaction on HIV using deep graph neural networks	8
The effect of alternating fragmentor voltages of LC-MS in full scan mode on data quality: A comparative study	8
A regularised logistic regression model with structured features for classification of geographical origin in olive oils	8
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Addressing adulteration challenges of dried oregano leaves by NIR HyperSpectral Imaging	8
Multi-task learning for energy consumption forecasting of methyl chlorosilanes fractional distillation process	8
Prediction of viral-host interactions of COVID-19 by computational methods	8
A novel second-order calibration algorithm for processing fluorescence data with scattering: Three-direction resection ATLD	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
Evaluation of the potential of near infrared hyperspectral imaging for monitoring the invasive brown marmorated stink bug	8
Temporal graph convolutional network soft sensor for molecular weight distribution prediction	8
A novel machine-learning approach to unlock technical lignin classification by NIR spectroscopy - bench to handheld	8
Digital design of new products: accounting for output correlation via a novel algebraic formulation of the latent-variable model inversion problem	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
A scalable, data analytics workflow for image-based morphological profiles	8
Optimization of pre-processing and data fusion strategies for multi-block spectroscopic characterization of cellular growth phases in the chlorophyte, Tetraselmis suecica	8
Kernel-based mapping of reliability in predictions for consensus modelling	7
A reliable deep neural network using the radial basis for the spreading virus in computers with kill signals	7
Development of a data-driven scientific methodology: From articles to chemometric data products	7
Exploring NIR spectroscopy data: A practical chemometric tutorial for analyzing freeze-dried pharmaceutical formulations	7
Enhancing tomato leaf nitrogen analysis through portable NIR spectrometers combined with machine learning and chemometrics	7
A diagnosis model of soybean leaf diseases based on improved residual neural network	7
Functionality of rotational ambiguity in self-modeling methods to signal contribution of chemical components	7
Editorial Board	7
What is to be gained by ensemble models in analysis of spectroscopic data?	7
Utilization of artificial intelligence for evaluation of targeted cancer therapy via drug nanoparticles to estimate delivery efficiency to various sites	7
An iterative conditional variable selection method for constraint-based time series causal discovery	7
Quantitative analysis of metal scraps using laser-induced breakdown spectroscopy measurements via unsupervised adversarial domain adaptation	7
Excitation-emission fluorescence spectroscopy and sparse chemometric methods for grape seed oil classification and authentication	7
Diagnostic development using net analyte signal for pure component modeling approaches	7
Non-destructive aging evaluation of transformer insulation oil via Raman spectroscopy and ensemble learning with KPCA feature extraction	7
Quantification of miRNAs by mass spectrometry based on DNase I-assisted amplification with the aid of a chemometric model	7
MA-XRF datasets analysis based on convolutional neural network: A case study on religious panel paintings	7
Extended atom-based and bond-based group contribution descriptor and its application to melting point prediction of energetic compounds	7
Tracing the origin of isatidis radix based on multivariate data fusion combined with DBN classification algorithm	7
Root cause analysis of industrial faults based on binary extreme gradient boosting and temporal causal discovery network	7