Chemometrics and Intelligent Laboratory Systems

Article	Citations
Editorial Board	197
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users	104
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	89
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	82
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	76
On designing robust and efficient CUSUM chart for mean monitoring: An application in chemical engineering for polymerization reactors	73
Identification of Monteverdia ilicifolia by fourier-transform mid-infrared spectroscopy associated with chemometrics and machine learning	73
Bayesian optimization for interval selection in PLS models	61
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	61
Editorial Board	57
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	57
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	54
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	51
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	42
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	41
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	38
Application of DebNet combined with fluorescence spectroscopy for rapid multi-pesticide residue classification	38
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	37
An unsupervised gene selection method based on multivariate normalized mutual information of genes	35
A review on sample subset selection methods for multivariate modelling	35
When just-in-time learning meets deep learning: An industrial quality prediction practice on deep partial least squares model	33
RKPCA-based approach for fault detection in large scale systems using variogram method	33
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	32
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models	32
Joint state and process inputs estimation for state-space models with Student’s t-distribution	29

Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems	29
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	28
Multi-objective feature selection algorithm using Beluga Whale Optimization	27
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	27
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	27
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows	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	26
Self-attention based Difference Long Short-Term Memory Network for Industrial Data-driven Modeling	26
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling	26
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	26
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data	26
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism	26
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis	25
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	25
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy	25
Heterogeneous ensemble learning applied to UV-VIS identification of multi-class pesticides by high-performance liquid chromatography with diode array detector (HPLC/DAD)	25
Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities	25
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals	25
Resolution enhancement of angular plasmonic biochemical sensors via optimizing centroid algorithm	24
Exploring the scores: Procrustes analysis for comprehensive exploration of multivariate data	24
Domain invariant covariate selection (Di-CovSel) for selecting generalized features across domains	24
Why matrix-decomposition of overlapped light spectroscopic features leads to overfitting in certain cases ?	23
Sequential multiblock partial least squares discriminant analysis for assessing prostate cancer aggressiveness with multiparametric magnetic resonance imaging	23
How the experimental design associated with objectivized sensory analysis can be used to predict odor quality of gaseous mixtures?	22
Extraction of soil nutrient information from visible and near-infrared signals using deep learning models	21
Integration of near-infrared spectroscopy and aquaphotomics for discrimination of cultured cancerous cells using phenol red	21
Transductive transfer broad learning for cross-domain information exploration and multigrade soft sensor application	21
Mechanism- and data-driven based dynamic hybrid modeling for multi-condition processes	21
Discriminating the salivary profile of athletes using ATR-FTIR spectroscopy and chemometrics	21
Experimental-based groundwater salinization from the carbonate aquifer of eastern Saudi Arabia: Insight into machine learning coupled with meta-heuristic algorithms	21
UV spectroscopy as a quantitative monitoring tool in a dairy side-stream fractionation process	21
Just-in-time process soft sensor with spatiotemporal graph decoupled learning	21
A bidirectional dictionary LASSO regression method for online water quality detection in wastewater treatment plants	20
Optimization of caper bud drying using the DT_LSBOOST model: A predictive approach to improve quality and efficiency	20
Chemometrics web app part 1: Data handling	20
Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods	20
Field-deployable real-time AI System for chemical warfare agent detection using YOLOv8 and colorimetric sensors	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
An implementation of a hybrid method based on machine learning to identify biomarkers in the Covid-19 diagnosis using DNA sequences	19
Editorial Board	19
Editorial Board	19
Editorial Board	19
Multi-resolution transmission image registration based on “Terrace Compression Method” and normalized mutual information	19
Editorial Board	19
Optimal sample plans for multiresponse and multisubject experiments	19
A combination of gas detection system and adaptive deep learning network (GFC-Net) to identify different production batches of beer	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
An automated preprocessing framework for near infrared spectroscopic data	18
A novel multisensory quality index of a food product: An analysis of a sausage properties	18
Urban river ammonia nitrogen prediction model based on improved whale optimization support vector regression mixed synchronous compression wavelet transform	17

A novel approach to combine spatial and spectral information from hyperspectral images	17
An accurate prediction of drug–drug interactions and side effects by using integrated convolutional and BiLSTM networks	17
Comprehensive evaluation and systematic comparison of Gaussian process (GP) modelling applications in peptide quantitative structure-activity relationship	17
Online nonlinear data reconciliation to enhance nonlinear dynamic process monitoring using conditional dynamic variational autoencoder networks with particle filters	17
An effective MW-PCP-based intermittent fault detection method via sparse matrix factorization and noise reduction	17
FT-NIR combined with multiple intelligent algorithms for rapid identification and quantitative analysis of Iron Mineral Decoction Pieces	16
Application of linear and nonlinear pattern recognition techniques for discrimination of fluoroquinolones using modified AgNPs-based colorimetric sensor array	16
Advancing chemical manufacturing processes through data-driven approaches: A survey	16
Automatic neural network hyperparameter optimization for extrapolation: Lessons learned from visible and near-infrared spectroscopy of mango fruit	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
A new hybrid feature selection based on Improved Equilibrium Optimization	16
Statistical estimation of mean Lorentzian line width in spectra by Gaussian processes	16
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning	16
On the factor ambiguity of MCR problems for blockwise incomplete data sets	16
Algae content prediction based on transfer learning and mean impact value	16
Investigating oral biofluid markers as a tool for the chemometric discrimination of different physical exercise intensities utilizing ATR-FTIR spectroscopy	15
An attention-based deep convolutional neural network for classification and grading of interferents in serum specimens	15
High-speed processing of hyperspectral images for enabling demanding industrial applications	15
Exploring applications of electron ionization mass spectrometry in dense embedding space	15
Optimum design for ill-conditioned models: K–optimality and stable parameterizations	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
Assessing the resilience of optimal solutions in multiobjective problems	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
Development of eco-efficient limestone calcined clay cement (LC3) mortars by a multi-step experimental design	14
Ganoderma boninense classification based on near-infrared spectral data using machine learning techniques	14
Uncertainty of predictions in absorption spectroscopy: Modelling with quantile regression forest	14
Considerations for missing data, outliers and transformations in permutation testing for ANOVA with multivariate responses	14
PLS class modelling using error correction output code matrices, entropy and NIR spectroscopy to detect deficiencies in pastry doughs	14
Improved swarm intelligence algorithms with time-varying modified Sigmoid transfer function for Amphetamine-type stimulants drug classification	14
A sensitive efficient multiple predictable feature extraction and fusion method for complicated industrial fault detection	14
Editorial Board	13
Design the arbitrary order calculus operator by a simulated hyperbolic function for analytical applications	13
Multi source deep learning method for drug-protein interaction prediction using k-mers and chaos game representation	13
An intelligent feature selection method using binary teaching-learning based optimization algorithm and ANN	13
Editorial Board	13
A new type of robust designs for chemometrics and computer experiments	13
VAE-SIMCA — Data-driven method for building one class classifiers with variational autoencoders	13
Application of iterative distance correlation and PLS for wavelength interval selection in near infrared spectroscopy	13
Does the fish rot from the head? Hyperspectral imaging and machine learning for the evaluation of fish freshness	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
Editorial Board	13
Design of Poly(lactic-co-glycolic acid) nanoparticles in drug delivery by artificial intelligence methods to find the conditions of nanoparticles synthesis	13
A combined classification modeling strategy for detection and identification of extra virgin olive oil adulteration using Raman spectroscopy	13
PLS multi-step regressions in data paths	13
A new data processing strategy combined with a convolutional neural network for rapid and accurate prediction of geographical classifications of natural products	12
Enhancing one-class classification performance through variable selection: A review based on advanced literature search approaches	12
Chemometrics driven portable Vis-SWNIR spectrophotometer for non-destructive quality evaluation of raw tomatoes	12
State-of-the-art review on applications of various machine learning models in biodiesel production	12
A novel soft sensor approach for industrial quality prediction based TCN with spatial and temporal attention	12
Full-spectrum LIBS quantitative analysis based on heterogeneous ensemble learning model	12
A spectrum denoising method based on low-rank recovery dictionary learning with its application to chemical oxygen demand detection	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
Instrumental prediction of in vivo sensory properties of emollients to allow the development of new biobased ingredients	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
Modeling and statistical analysis of cancer drugs using M-polynomial indices for their characteristics	12
Coal origin identification based on visible-infrared spectroscopy and attention networks	12
The application of positive matrix factorization with diagnostics to BIG DATA	12
Multivariate curve resolution of incomplete and partly trilinear multiblock datasets	11
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease	11
Multiple features fusion and mixup with conditional decoder for spectral open-set recognition	11
Designing bulk metallic glasses materials with higher reduced glass transition temperature via machine learning	11
On-the-fly spectral unmixing based on Kalman filtering	11
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction	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
Gaussian Processes for radiation dose prediction in nuclear power plant reactors	11
Selection of reference samples for updating multivariate calibration models used in the analysis of pig faeces	11
The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index	11
Distortion prediction model considering process types in film manufacturing process and identification of critical process variables	11
Virtual biopsies for breast cancer using MCR-ALS perfusion-based biomarkers and double cross-validation PLS-DA	11
Federated auto-encoder and XGBoost schemes for multi-omics cancer detection in distributed fog computing paradigm	11
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks	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
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings	10
SigmaCCS2: Collision cross section prediction using molecular topological and geometric information with graph neural network	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
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial	10
A multi-level fine-tuned deep learning based approach for binary classification of diabetic retinopathy	10
Editorial Board	10

Logical analysis of sample pooling for qualitative analytical testing	10
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	10
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	10
Variable selection and inference strategies for multiple compositional regression	10
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys	10
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor	10
AQbD approach for the development of an analytical procedure for the separation of cephalosporin drugs and their degradation products	10
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	10
New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models	10
Mixture Gaussian process model with Gaussian mixture distribution for big data	10
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	10
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms	10
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom	10
Fused LassoNet: Sequential feature selection for spectral data with neural networks	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 novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	10
Editorial Board	10
Bioelectrochemical metric based on developing a novel and intelligent chemometrics-assisted electrochemical biosensor for multi-enzymatic biosensing of creatinine	10
Data acquisition and data analysis in colorimetric sensor arrays	9
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression	9
Toward effective SVM sample reduction based on fuzzy membership functions	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
Deep Tutti Frutti: Exploring CNN architectures for dry matter prediction in fruit from multi-fruit near-infrared spectra	9
Looking for a hyper polyhedron within the multidimensional space of Design Space from the results of Designs of Experiments	9
Likelihood ratio-based probabilistic classifier	9
Editorial Board	9
Simulation and quantitative analysis of Raman spectra in chemical processes with autoencoders	9
A unified multispectral multitasking network with synchronous qualitative and quantitative analysis	9
SCPD: Splitting-based constrained parallel factor decomposition for fluorescence spectroscopy analysis	9
A rapid automatic spectroscopic identification method of environmental microplastics	9
Prediction of viral-host interactions of COVID-19 by computational methods	9
MacroPARAFAC for handling rowwise and cellwise outliers in incomplete multiway data	9
Moisture content prediction in durian husk biomass via near infrared spectroscopy coupled with aquaphotomics and explainable machine learning	9
Multiscale transfer learning improves soil calcium carbonate equivalent measurement in data-limited regions using Vis-NIR spectroscopy	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
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection	9
Editorial Board	9
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	9
A flame image soft sensor for oxygen content prediction based on denoising diffusion probabilistic model	9
Effective prediction of drug – target interaction on HIV using deep graph neural networks	9
Investigation on different strategies of significance testing in ANOVA-simultaneous component analysis (ASCA)	9
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
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
Hybrid factors latent Gaussian process modeling with wasserstein distance for soft sensing of extruder processes	9
A novel machine-learning approach to unlock technical lignin classification by NIR spectroscopy - bench to handheld	8
Classifying COVID-19 based on amino acids encoding with machine learning algorithms	8
A novel multivariate curve resolution based strategy for multi-omic integration of toxicological data	8
Normalization approaches for extracellular vesicle-derived lipidomic fingerprints – A human milk case study	8
Quantification of miRNAs by mass spectrometry based on DNase I-assisted amplification with the aid of a chemometric model	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
Aging prediction in single based propellants using hybrid strategy of machine learning and genetic algorithm	8
Multi-task learning for energy consumption forecasting of methyl chlorosilanes fractional distillation process	8
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Evaluation of the potential of near infrared hyperspectral imaging for monitoring the invasive brown marmorated stink bug	8
A novel second-order calibration algorithm for processing fluorescence data with scattering: Three-direction resection ATLD	8
Optimization of pre-processing and data fusion strategies for multi-block spectroscopic characterization of cellular growth phases in the chlorophyte, Tetraselmis suecica	8
Quantitative analysis of soil cadmium content based on the fusion of XRF and Vis-NIR data	8
Editorial Board	8
A sparse fused group lasso regression model for fourier-transform infrared spectroscopic data with application to purity prediction in olive oil blends	8
An enhanced IWCARS method for measuring soil available potassium	8
A scalable, data analytics workflow for image-based morphological profiles	8
Applications of artificial intelligence and machine learning in combination with surface-enhanced Raman spectroscopy (SERS)	8
A regularised logistic regression model with structured features for classification of geographical origin in olive oils	8
The effect of alternating fragmentor voltages of LC-MS in full scan mode on data quality: A comparative study	8
Model-level Weight Update Domain Adaptive Dynamic CNN Soft Sensor for Free Calcium Ion Concentration in Cement Clinker	8
Neural reinforcement-oriented hyperspectral image compression: Adaptive approaches for enhanced quality	8
Addressing adulteration challenges of dried oregano leaves by NIR HyperSpectral Imaging	8
On problematic practice of using normalization in self-modeling/multivariate curve resolution (S/MCR)	8
MA-XRF datasets analysis based on convolutional neural network: A case study on religious panel paintings	8
Editorial Board	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
Temporal graph convolutional network soft sensor for molecular weight distribution prediction	8
A generation of synthetic samples and artificial outliers via principal component analysis and evaluation of predictive capability in binary classification models	8
Digital design of new products: accounting for output correlation via a novel algebraic formulation of the latent-variable model inversion problem	8
Editorial Board	7
Functionality of rotational ambiguity in self-modeling methods to signal contribution of chemical components	7
What is to be gained by ensemble models in analysis of spectroscopic data?	7
Enhancing tomato leaf nitrogen analysis through portable NIR spectrometers combined with machine learning and chemometrics	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
Improved state estimator for linear-Gaussian systems subject to initialization errors	7
End-point determination of the extraction processes for Stevia rebaudiana Bertoni leaves by near-infrared spectroscopy	7
DWUT-MLP: Classification of anticancer drug response using various feature selection and classification techniques	7
Naive Bayes classification model for isotopologue detection in LC-HRMS data	7
An iterative conditional variable selection method for constraint-based time series causal discovery	7
Kernel-based mapping of reliability in predictions for consensus modelling	7
Diagnostic development using net analyte signal for pure component modeling approaches	7
Leveraging PLS and Lasso in MARS for high-dimensional FTIR data: A hybrid proposed model for antidiabetic activity of schiff base compounds	7
A hybrid deep convolutional neural network-based electronic nose for pollution detection purposes	7
Root cause analysis of industrial faults based on binary extreme gradient boosting and temporal causal discovery network	7
Exploring the use of extended multiplicative scattering correction for near infrared spectra of wood with fungal decay	7
Adjusting plant operating conditions to widen multivariate specification regions for incoming raw materials – An optimization framework	7
Excitation-emission fluorescence spectroscopy and sparse chemometric methods for grape seed oil classification and authentication	7