Chemometrics and Intelligent Laboratory Systems

Article	Citations
Editorial Board	214
Identification of Monteverdia ilicifolia by fourier-transform mid-infrared spectroscopy associated with chemometrics and machine learning	100
Joint state and process inputs estimation for state-space models with Student’s t-distribution	95
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation	86
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy	79
Editorial Board	63
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)	60
Applicability domain of a calibration model based on neural networks and infrared spectroscopy	56
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning	48
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog	42
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)	41
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges	40
When just-in-time learning meets deep learning: An industrial quality prediction practice on deep partial least squares model	39
On designing robust and efficient CUSUM chart for mean monitoring: An application in chemical engineering for polymerization reactors	37
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
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes	36
RKPCA-based approach for fault detection in large scale systems using variogram method	34
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures	34
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems	34
A review on sample subset selection methods for multivariate modelling	32
MGD-CNN: An end-to-end convolutional neural network model for collaborative preprocessing of Raman spectra	32
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology	32
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer	31
Application of DebNet combined with fluorescence spectroscopy for rapid multi-pesticide residue classification	31

Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes	30
Moisture monitoring in fluidized bed drying of Cassia Twig granules: A TCN–GRU approach with near-infrared spectroscopy-assisted label expansion	30
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance	30
An analytical approach based on excitation-emission fluorescence spectroscopy and chemometrics for the screening of prostate cancer through urine analysis: A proof–of–concept study	29
Bayesian optimization for interval selection in PLS models	29
A graph-based soft sensor using feature expansion and multi-hop attention for melt index prediction	29
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods	28
Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities	28
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy	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
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows	28
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling	27
Multi-objective feature selection algorithm using Beluga Whale Optimization	27
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	25
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise	25
Self-attention based Difference Long Short-Term Memory Network for Industrial Data-driven Modeling	25
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals	25
Optimal sample plans for multiresponse and multisubject experiments	24
Optimization of caper bud drying using the DT_LSBOOST model: A predictive approach to improve quality and efficiency	24
Sequential multiblock partial least squares discriminant analysis for assessing prostate cancer aggressiveness with multiparametric magnetic resonance imaging	24
How the experimental design associated with objectivized sensory analysis can be used to predict odor quality of gaseous mixtures?	24
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis	24
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification	24
Discriminating the salivary profile of athletes using ATR-FTIR spectroscopy and chemometrics	23
Integration of near-infrared spectroscopy and aquaphotomics for discrimination of cultured cancerous cells using phenol red	23
Chemometrics web app part 1: Data handling	23
Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods	23
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	23
UV spectroscopy as a quantitative monitoring tool in a dairy side-stream fractionation process	22
Field-deployable real-time AI System for chemical warfare agent detection using YOLOv8 and colorimetric sensors	22
Mechanism- and data-driven based dynamic hybrid modeling for multi-condition processes	22
A bidirectional dictionary LASSO regression method for online water quality detection in wastewater treatment plants	22
Why matrix-decomposition of overlapped light spectroscopic features leads to overfitting in certain cases ?	22
Extraction of soil nutrient information from visible and near-infrared signals using deep learning models	22
Experimental-based groundwater salinization from the carbonate aquifer of eastern Saudi Arabia: Insight into machine learning coupled with meta-heuristic algorithms	21
Editorial Board	21
Transductive transfer broad learning for cross-domain information exploration and multigrade soft sensor application	21
Just-in-time process soft sensor with spatiotemporal graph decoupled learning	21
Exploring the scores: Procrustes analysis for comprehensive exploration of multivariate data	21
Editorial Board	20
Editorial Board	20
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	20
An implementation of a hybrid method based on machine learning to identify biomarkers in the Covid-19 diagnosis using DNA sequences	20
An automated preprocessing framework for near infrared spectroscopic data	19
A novel multisensory quality index of a food product: An analysis of a sausage properties	19
A combination of gas detection system and adaptive deep learning network (GFC-Net) to identify different production batches of beer	19
On the factor ambiguity of MCR problems for blockwise incomplete data sets	19
An effective MW-PCP-based intermittent fault detection method via sparse matrix factorization and noise reduction	18
FT-NIR combined with multiple intelligent algorithms for rapid identification and quantitative analysis of Iron Mineral Decoction Pieces	18

Online nonlinear data reconciliation to enhance nonlinear dynamic process monitoring using conditional dynamic variational autoencoder networks with particle filters	18
Algae content prediction based on transfer learning and mean impact value	18
Explainable AI for secure and accurate prediction of bacteriophage virion proteins using NLP descriptors and transformer-guided ideal proximity matrix reconstruction	18
Automatic neural network hyperparameter optimization for extrapolation: Lessons learned from visible and near-infrared spectroscopy of mango fruit	17
Urban river ammonia nitrogen prediction model based on improved whale optimization support vector regression mixed synchronous compression wavelet transform	17
Application of linear and nonlinear pattern recognition techniques for discrimination of fluoroquinolones using modified AgNPs-based colorimetric sensor array	17
Comprehensive evaluation and systematic comparison of Gaussian process (GP) modelling applications in peptide quantitative structure-activity relationship	17
A novel approach to combine spatial and spectral information from hyperspectral images	16
Appropriate use of chemometrics for feasibility study for developing low-cost filter-based multi-parameter detection spectroscopic device for meat proximate analysis	16
An accurate prediction of drug–drug interactions and side effects by using integrated convolutional and BiLSTM networks	16
Investigating oral biofluid markers as a tool for the chemometric discrimination of different physical exercise intensities utilizing ATR-FTIR spectroscopy	16
Advancing chemical manufacturing processes through data-driven approaches: A survey	16
A new hybrid feature selection based on Improved Equilibrium Optimization	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
An attention-based deep convolutional neural network for classification and grading of interferents in serum specimens	16
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning	16
Optimum design for ill-conditioned models: K–optimality and stable parameterizations	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
An intelligent feature selection method using binary teaching-learning based optimization algorithm and ANN	16
Chemometrics in Brazil: The early days	15
Multi source deep learning method for drug-protein interaction prediction using k-mers and chaos game representation	15
Automated extraction of physical parameters from depth profiling data using the MRI model	15
Comparative evaluation of lightweight convolutional neural network and vision transformer models for multi-class brain tumor classification using merged large MRI datasets	15
LTFM: Long-tail few-shot module with loose coupling strategy for mineral spectral identification	15
Design of Poly(lactic-co-glycolic acid) nanoparticles in drug delivery by artificial intelligence methods to find the conditions of nanoparticles synthesis	15
PLS class modelling using error correction output code matrices, entropy and NIR spectroscopy to detect deficiencies in pastry doughs	15
A sensitive efficient multiple predictable feature extraction and fusion method for complicated industrial fault detection	15
Development of eco-efficient limestone calcined clay cement (LC3) mortars by a multi-step experimental design	15
Does the fish rot from the head? Hyperspectral imaging and machine learning for the evaluation of fish freshness	15
PLS multi-step regressions in data paths	15
Improved swarm intelligence algorithms with time-varying modified Sigmoid transfer function for Amphetamine-type stimulants drug classification	15
Assessing the resilience of optimal solutions in multiobjective problems	15
High-speed processing of hyperspectral images for enabling demanding industrial applications	15
Statistical estimation of mean Lorentzian line width in spectra by Gaussian processes	15
Ganoderma boninense classification based on near-infrared spectral data using machine learning techniques	14
VAE-SIMCA — Data-driven method for building one class classifiers with variational autoencoders	14
A combined classification modeling strategy for detection and identification of extra virgin olive oil adulteration using Raman spectroscopy	14
Application of iterative distance correlation and PLS for wavelength interval selection in near infrared spectroscopy	14
Considerations for missing data, outliers and transformations in permutation testing for ANOVA with multivariate responses	14
Exploring applications of electron ionization mass spectrometry in dense embedding space	14
Uncertainty of predictions in absorption spectroscopy: Modelling with quantile regression forest	14
Modeling and statistical analysis of cancer drugs using M-polynomial indices for their characteristics	13
Editorial Board	13
Editorial Board	13
An unsupervised approach to anomaly detection in near-infrared spectroscopy via Covariance-Shrunk Slow Feature Analysis	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
Designing bulk metallic glasses materials with higher reduced glass transition temperature via machine learning	13
Design the arbitrary order calculus operator by a simulated hyperbolic function for analytical applications	13
Supervised and penalized baseline correction	13
On-the-fly spectral unmixing based on Kalman filtering	13
A spectrum denoising method based on low-rank recovery dictionary learning with its application to chemical oxygen demand detection	13
A new data processing strategy combined with a convolutional neural network for rapid and accurate prediction of geographical classifications of natural products	13
State-of-the-art review on applications of various machine learning models in biodiesel production	13
Coal origin identification based on visible-infrared spectroscopy and attention networks	13
Editorial Board	13
Selection of reference samples for updating multivariate calibration models used in the analysis of pig faeces	12
Virtual biopsies for breast cancer using MCR-ALS perfusion-based biomarkers and double cross-validation PLS-DA	12
Multivariate curve resolution of incomplete and partly trilinear multiblock datasets	12
Gaussian Processes for radiation dose prediction in nuclear power plant reactors	12
Polynomial model with Asymmetric Curvature Induced by Excess for mixture design: optimization of green anthocyanin extraction from Cenchrus purpureus using a standardless chromatographic response	12
The application of positive matrix factorization with diagnostics to BIG DATA	12
Distortion prediction model considering process types in film manufacturing process and identification of critical process variables	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
A novel soft sensor approach for industrial quality prediction based TCN with spatial and temporal attention	12
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease	12
Chemometrics driven portable Vis-SWNIR spectrophotometer for non-destructive quality evaluation of raw tomatoes	12
Multiple features fusion and mixup with conditional decoder for spectral open-set recognition	12
Prediction of consolidation behavior of modified clayey soil reinforced with artificial geo-fibers using explainable artificial intelligence	12
Enhancing one-class classification performance through variable selection: A review based on advanced literature search approaches	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
Federated auto-encoder and XGBoost schemes for multi-omics cancer detection in distributed fog computing paradigm	12
Full-spectrum LIBS quantitative analysis based on heterogeneous ensemble learning model	12
Research on quality evaluation system and grade classification of Angelica dahurica based on artificial intelligence and multispectral technology	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
SigmaCCS2: Collision cross section prediction using molecular topological and geometric information with graph neural network	11
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-2	11
Variable selection and inference strategies for multiple compositional regression	11
Fused LassoNet: Sequential feature selection for spectral data with neural networks	11

New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters	11
Bioelectrochemical metric based on developing a novel and intelligent chemometrics-assisted electrochemical biosensor for multi-enzymatic biosensing of creatinine	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
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom	11
Mixture Gaussian process model with Gaussian mixture distribution for big data	11
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	11
An intelligent biosensing procedure based on three-way calibrations and generation of second-order hydrodynamic square wave voltammetric data for detection of DNA damage and simultaneous biosensing of	11
Machine learning 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
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia	11
Noise-robust contrastive ensemble learning for flotation process monitoring	10
AQbD approach for the development of an analytical procedure for the separation of cephalosporin drugs and their degradation products	10
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression	10
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms	10
Solutions reproducibility in multiresponse optimization problems: A new desirability-based objective function	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 hybrid variable selection with cross-domain constrained ensemble (CCE) for large-scale spectroscopic data	10
Likelihood ratio-based probabilistic classifier	10
Editorial Board	10
Editorial Board	10
Editorial Board	10
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection	10
A unified multispectral multitasking network with synchronous qualitative and quantitative analysis	10
Logical analysis of sample pooling for qualitative analytical testing	10
A multi-level fine-tuned deep learning based approach for binary classification of diabetic retinopathy	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
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data	10
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis	10
A review of multivariate modelling for x-ray fluorescence techniques	10
Simulation and quantitative analysis of Raman spectra in chemical processes with autoencoders	10
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction	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 flame image soft sensor for oxygen content prediction based on denoising diffusion probabilistic model	9
Insights into the influence of matrix fragments on FT-IR-based meat and bone meal species-specific analysis	9
Multiscale transfer learning improves soil calcium carbonate equivalent measurement in data-limited regions using Vis-NIR spectroscopy	9
Deep Tutti Frutti: Exploring CNN architectures for dry matter prediction in fruit from multi-fruit near-infrared spectra	9
A novel machine-learning approach to unlock technical lignin classification by NIR spectroscopy - bench to handheld	9
A generation of synthetic samples and artificial outliers via principal component analysis and evaluation of predictive capability in binary classification models	9
MacroPARAFAC for handling rowwise and cellwise outliers in incomplete multiway data	9
Temperature modeling of wave rotor refrigeration process based on elastic net variable selection and deep belief network	9
Moisture content prediction in durian husk biomass via near infrared spectroscopy coupled with aquaphotomics and explainable machine learning	9
SCPD: Splitting-based constrained parallel factor decomposition for fluorescence spectroscopy analysis	9
Investigation on different strategies of significance testing in ANOVA-simultaneous component analysis (ASCA)	9
The effect of alternating fragmentor voltages of LC-MS in full scan mode on data quality: A comparative study	9
A novel second-order calibration algorithm for processing fluorescence data with scattering: Three-direction resection ATLD	9
Multi-task learning for energy consumption forecasting of methyl chlorosilanes fractional distillation process	9
Editorial Board	9
Looking for a hyper polyhedron within the multidimensional space of Design Space from the results of Designs of Experiments	9
Application of multi-omics fusion technique based on Raman spectroscopy and metabolomics in early diagnosis and activity prediction of systemic lupus erythematosus	9
Data acquisition and data analysis in colorimetric sensor arrays	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
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Digital design of new products: accounting for output correlation via a novel algebraic formulation of the latent-variable model inversion problem	9
Toward effective SVM sample reduction based on fuzzy membership functions	9