Chemometrics and Intelligent Laboratory Systems

Article	Citations
Editorial Board	181
Joint state and process inputs estimation for state-space models with Student’s t-distribution	99
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	88
A review on sample subset selection methods for multivariate modelling	78
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	71
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	70
RKPCA-based approach for fault detection in large scale systems using variogram method	65
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	61
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	60
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	56
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	56
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems	53
Editorial Board	48
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	38
Identification of Monteverdia ilicifolia by fourier-transform mid-infrared spectroscopy associated with chemometrics and machine learning	38
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	38
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	35
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	35
An unsupervised gene selection method based on multivariate normalized mutual information of genes	34
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users	32
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	32
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	32
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	30
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models	30
Heterogeneous ensemble learning applied to UV-VIS identification of multi-class pesticides by high-performance liquid chromatography with diode array detector (HPLC/DAD)	27

Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	27
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling	26
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	26
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data	26
Multi-objective feature selection algorithm using Beluga Whale Optimization	25
Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities	24
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	24
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection	24
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals	24
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	24
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis	23
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows	23
Just-in-time process soft sensor with spatiotemporal graph decoupled learning	23
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy	23
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism	23
Experimental-based groundwater salinization from the carbonate aquifer of eastern Saudi Arabia: Insight into machine learning coupled with meta-heuristic algorithms	22
A bidirectional dictionary LASSO regression method for online water quality detection in wastewater treatment plants	22
Resolution enhancement of angular plasmonic biochemical sensors via optimizing centroid algorithm	21
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
Lifting the limitations of Gaussian mixture regression through coupling with principal component analysis and deep autoencoding	21
Chemometrics web app part 1: Data handling	21
Why matrix-decomposition of overlapped light spectroscopic features leads to overfitting in certain cases ?	21
Domain invariant covariate selection (Di-CovSel) for selecting generalized features across domains	21
Exploring the scores: Procrustes analysis for comprehensive exploration of multivariate data	21
Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods	21
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
How the experimental design associated with objectivized sensory analysis can be used to predict odor quality of gaseous mixtures?	20
Transductive transfer broad learning for cross-domain information exploration and multigrade soft sensor application	20
Sequential multiblock partial least squares discriminant analysis for assessing prostate cancer aggressiveness with multiparametric magnetic resonance imaging	20
Discriminating the salivary profile of athletes using ATR-FTIR spectroscopy and chemometrics	19
Mechanism- and data-driven based dynamic hybrid modeling for multi-condition processes	19
Multi-resolution transmission image registration based on “Terrace Compression Method” and normalized mutual information	19
Field-deployable real-time AI System for chemical warfare agent detection using YOLOv8 and colorimetric sensors	19
Integration of near-infrared spectroscopy and aquaphotomics for discrimination of cultured cancerous cells using phenol red	19
UV spectroscopy as a quantitative monitoring tool in a dairy side-stream fractionation process	19
FT-NIR combined with multiple intelligent algorithms for rapid identification and quantitative analysis of Iron Mineral Decoction Pieces	18
On the factor ambiguity of MCR problems for blockwise incomplete data sets	18
Online nonlinear data reconciliation to enhance nonlinear dynamic process monitoring using conditional dynamic variational autoencoder networks with particle filters	18
Editorial Board	18
An effective MW-PCP-based intermittent fault detection method via sparse matrix factorization and noise reduction	18
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-	18
Editorial Board	17
An implementation of a hybrid method based on machine learning to identify biomarkers in the Covid-19 diagnosis using DNA sequences	17
Editorial Board	17
An accurate prediction of drug–drug interactions and side effects by using integrated convolutional and BiLSTM networks	17
Application of linear and nonlinear pattern recognition techniques for discrimination of fluoroquinolones using modified AgNPs-based colorimetric sensor array	17
A novel multisensory quality index of a food product: An analysis of a sausage properties	16
Comprehensive evaluation and systematic comparison of Gaussian process (GP) modelling applications in peptide quantitative structure-activity relationship	16
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning	16

Exploring applications of electron ionization mass spectrometry in dense embedding space	16
Urban river ammonia nitrogen prediction model based on improved whale optimization support vector regression mixed synchronous compression wavelet transform	16
Algae content prediction based on transfer learning and mean impact value	16
A new hybrid feature selection based on Improved Equilibrium Optimization	16
Statistical estimation of mean Lorentzian line width in spectra by Gaussian processes	16
Automatic neural network hyperparameter optimization for extrapolation: Lessons learned from visible and near-infrared spectroscopy of mango fruit	16
Editorial Board	16
A novel approach to combine spatial and spectral information from hyperspectral images	16
Does the fish rot from the head? Hyperspectral imaging and machine learning for the evaluation of fish freshness	16
Investigating oral biofluid markers as a tool for the chemometric discrimination of different physical exercise intensities utilizing ATR-FTIR spectroscopy	16
An attention-based deep convolutional neural network for classification and grading of interferents in serum specimens	15
Optimum design for ill-conditioned models: K–optimality and stable parameterizations	15
Appropriate use of chemometrics for feasibility study for developing low-cost filter-based multi-parameter detection spectroscopic device for meat proximate analysis	15
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
LTFM: Long-tail few-shot module with loose coupling strategy for mineral spectral identification	15
Assessing the resilience of optimal solutions in multiobjective problems	15
An intelligent feature selection method using binary teaching-learning based optimization algorithm and ANN	15
VAE-SIMCA — Data-driven method for building one class classifiers with variational autoencoders	15
Improved swarm intelligence algorithms with time-varying modified Sigmoid transfer function for Amphetamine-type stimulants drug classification	14
A combined classification modeling strategy for detection and identification of extra virgin olive oil adulteration using Raman spectroscopy	14
Design of Poly(lactic-co-glycolic acid) nanoparticles in drug delivery by artificial intelligence methods to find the conditions of nanoparticles synthesis	14
A sensitive efficient multiple predictable feature extraction and fusion method for complicated industrial fault detection	14
Development of eco-efficient limestone calcined clay cement (LC3) mortars by a multi-step experimental design	14
Uncertainty of predictions in absorption spectroscopy: Modelling with quantile regression forest	14
PLS multi-step regressions in data paths	14
Ganoderma boninense classification based on near-infrared spectral data using machine learning techniques	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
Chemometrics driven portable Vis-SWNIR spectrophotometer for non-destructive quality evaluation of raw tomatoes	13
PLS class modelling using error correction output code matrices, entropy and NIR spectroscopy to detect deficiencies in pastry doughs	13
Application of iterative distance correlation and PLS for wavelength interval selection in near infrared spectroscopy	13
A novel soft sensor approach for industrial quality prediction based TCN with spatial and temporal attention	13
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	13
Considerations for missing data, outliers and transformations in permutation testing for ANOVA with multivariate responses	13
Virtual biopsies for breast cancer using MCR-ALS perfusion-based biomarkers and double cross-validation PLS-DA	13
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease	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
State-of-the-art review on applications of various machine learning models in biodiesel production	12
On-the-fly spectral unmixing based on Kalman filtering	12
A new data processing strategy combined with a convolutional neural network for rapid and accurate prediction of geographical classifications of natural products	12
Gaussian Processes for radiation dose prediction in nuclear power plant reactors	12
Supervised and penalized baseline correction	12
Enhancing one-class classification performance through variable selection: A review based on advanced literature search approaches	12
Federated auto-encoder and XGBoost schemes for multi-omics cancer detection in distributed fog computing paradigm	12
Editorial Board	12
Multivariate curve resolution of incomplete and partly trilinear multiblock datasets	12
Coal origin identification based on visible-infrared spectroscopy and attention networks	12
Full-spectrum LIBS quantitative analysis based on heterogeneous ensemble learning model	12
Design the arbitrary order calculus operator by a simulated hyperbolic function for analytical applications	12
The application of positive matrix factorization with diagnostics to BIG DATA	12
A spectrum denoising method based on low-rank recovery dictionary learning with its application to chemical oxygen demand detection	12
Mixture Gaussian process model with Gaussian mixture distribution for big data	11
A new type of robust designs for chemometrics and computer experiments	11
Instrumental prediction of in vivo sensory properties of emollients to allow the development of new biobased ingredients	11
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction	11
Variable selection and inference strategies for multiple compositional regression	11
Editorial Board	11
Weighted LASSO variable selection for the analysis of FTIR spectra applied to the prediction of engine oil degradation	11
Distortion prediction model considering process types in film manufacturing process and identification of critical process variables	11
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms	11
Selection of reference samples for updating multivariate calibration models used in the analysis of pig faeces	11
Editorial Board	11
The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index	11
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings	11
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks	10
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	10
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys	10
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	10
Editorial Board	10
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	10
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	10
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom	10
Bioelectrochemical metric based on developing a novel and intelligent chemometrics-assisted electrochemical biosensor for multi-enzymatic biosensing of creatinine	10
New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models	10
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor	10
In silico prediction of fragrance retention grades for monomer flavors using QSPR models	10
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
Fused LassoNet: Sequential feature selection for spectral data with neural networks	10
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial	10
Editorial Board	10

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
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
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	9
AQbD approach for the development of an analytical procedure for the separation of cephalosporin drugs and their degradation products	9
A multi-level fine-tuned deep learning based approach for binary classification of diabetic retinopathy	9
Simulation and quantitative analysis of Raman spectra in chemical processes with autoencoders	9
An alternative point of view on PLS	9
A rapid automatic spectroscopic identification method of environmental microplastics	9
Editorial Board	9
A flame image soft sensor for oxygen content prediction based on denoising diffusion probabilistic model	9
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection	9
Logical analysis of sample pooling for qualitative analytical testing	9
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	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
Application of multi-omics fusion technique based on Raman spectroscopy and metabolomics in early diagnosis and activity prediction of systemic lupus erythematosus	9
SCPD: Splitting-based constrained parallel factor decomposition for fluorescence spectroscopy analysis	9
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
Data acquisition and data analysis in colorimetric sensor arrays	9
Hybrid factors latent Gaussian process modeling with wasserstein distance for soft sensing of extruder processes	9
Likelihood ratio-based probabilistic classifier	9
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	9
MacroPARAFAC for handling rowwise and cellwise outliers in incomplete multiway data	9
Multiscale transfer learning improves soil calcium carbonate equivalent measurement in data-limited regions using Vis-NIR spectroscopy	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
Editorial Board	9
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
Digital design of new products: accounting for output correlation via a novel algebraic formulation of the latent-variable model inversion problem	8
Evaluation of the potential of near infrared hyperspectral imaging for monitoring the invasive brown marmorated stink bug	8
Multi-task learning for energy consumption forecasting of methyl chlorosilanes fractional distillation process	8
Neural reinforcement-oriented hyperspectral image compression: Adaptive approaches for enhanced quality	8
A novel second-order calibration algorithm for processing fluorescence data with scattering: Three-direction resection ATLD	8
Quantification of miRNAs by mass spectrometry based on DNase I-assisted amplification with the aid of a chemometric model	8
A generation of synthetic samples and artificial outliers via principal component analysis and evaluation of predictive capability in binary classification models	8
On problematic practice of using normalization in self-modeling/multivariate curve resolution (S/MCR)	8
Non-destructive aging evaluation of transformer insulation oil via Raman spectroscopy and ensemble learning with KPCA feature extraction	8
A novel multivariate curve resolution based strategy for multi-omic integration of toxicological data	8
A scalable, data analytics workflow for image-based morphological profiles	8
Temporal graph convolutional network soft sensor for molecular weight distribution prediction	8
(ϵ,δ)	8
The effect of alternating fragmentor voltages of LC-MS in full scan mode on data quality: A comparative study	8
Prediction of viral-host interactions of COVID-19 by computational methods	8
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression	8
Classifying COVID-19 based on amino acids encoding with machine learning algorithms	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
Editorial Board	8
Normalization approaches for extracellular vesicle-derived lipidomic fingerprints – A human milk case study	8
Editorial Board	8
Applications of artificial intelligence and machine learning in combination with surface-enhanced Raman spectroscopy (SERS)	8
Redundancy analysis includes analysis of variance-simultaneous component analysis (ASCA) and outperforms its extensions	8
Model-level Weight Update Domain Adaptive Dynamic CNN Soft Sensor for Free Calcium Ion Concentration in Cement Clinker	8
A novel machine-learning approach to unlock technical lignin classification by NIR spectroscopy - bench to handheld	8
Addressing adulteration challenges of dried oregano leaves by NIR HyperSpectral Imaging	8
Effective prediction of drug – target interaction on HIV using deep graph neural networks	8
Deep Tutti Frutti: Exploring CNN architectures for dry matter prediction in fruit from multi-fruit near-infrared spectra	8
Quantitative analysis of soil cadmium content based on the fusion of XRF and Vis-NIR data	8
Aging prediction in single based propellants using hybrid strategy of machine learning and genetic algorithm	8
A sparse fused group lasso regression model for fourier-transform infrared spectroscopic data with application to purity prediction in olive oil blends	8
MA-XRF datasets analysis based on convolutional neural network: A case study on religious panel paintings	8
A regularised logistic regression model with structured features for classification of geographical origin in olive oils	8
Utilization of artificial intelligence for evaluation of targeted cancer therapy via drug nanoparticles to estimate delivery efficiency to various sites	7
Correntropy long short term memory soft sensor for quality prediction in industrial polyethylene process	7
An enhanced IWCARS method for measuring soil available potassium	7
A reliable deep neural network using the radial basis for the spreading virus in computers with kill signals	7
An extension of PARAFAC to analyze multi-group three-way data	7
Improved state estimator for linear-Gaussian systems subject to initialization errors	7
Near-infrared spectroscopy with chemometrics for identification and quantification of adulteration in high-quality stingless bee honey	7
R-GDORUS technology: Effectively solving the Raman spectral data imbalance in medical diagnosis	7
Orthogonal long short-term memory autoencoder for semi-supervised soft sensor modeling	7
Development of a data-driven scientific methodology: From articles to chemometric data products	7
GCIMS: An R package for untargeted gas chromatography – Ion mobility spectrometry data processing	7
Extended atom-based and bond-based group contribution descriptor and its application to melting point prediction of energetic compounds	7
Chemometrics in food science and technology: A bibliometric study	7
Editorial Board	7
Chemometric modeling of the adsorption mechanism of Cu(II) in aqueous solution onto functionalized materials: Integrating artificial neural networks and porous structure characterization	7
Naive Bayes classification model for isotopologue detection in LC-HRMS data	7
What is to be gained by ensemble models in analysis of spectroscopic data?	7
A diagnosis model of soybean leaf diseases based on improved residual neural network	7
Adaptive boost approach for possible leads of triple-negative breast cancer	7
End-point determination of the extraction processes for Stevia rebaudiana Bertoni leaves by near-infrared spectroscopy	7
A 1D-CNN model for the early detection of citrus Huanglongbing disease in the sieve plate of phloem tissue using micro-FTIR	7
Surface oxides characterization based on hyperspectral observations	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
Functionality of rotational ambiguity in self-modeling methods to signal contribution of chemical components	7
Leveraging PLS and Lasso in MARS for high-dimensional FTIR data: A hybrid proposed model for antidiabetic activity of schiff base compounds	7
Diagnostic development using net analyte signal for pure component modeling approaches	7
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
Avoiding misleading predictions in fluorescence-based soft sensors using autoencoders	6
Instance transfer partial least squares for semi-supervised adaptive soft sensor	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
An advanced variable selection method based on information gain and Fisher criterion reselection iteration for multivariate calibration	6