Chemometrics and Intelligent Laboratory Systems

Papers
(The TQCC of Chemometrics and Intelligent Laboratory Systems is 8. The table below lists those papers that are above that threshold based on CrossRef citation counts [max. 250 papers]. The publications cover those that have been published in the past four years, i.e., from 2021-05-01 to 2025-05-01.)
ArticleCitations
Editorial Board131
Joint state and process inputs estimation for state-space models with Student’s t-distribution85
Applicability domain of a calibration model based on neural networks and infrared spectroscopy79
Identifying the antioxidant activity of tripeptides based on sequence information and machine learning76
Solving the missing value problem in PCA by Orthogonalized-Alternating Least Squares (O-ALS)68
Probabilistic machine learning based soft-sensors for product quality prediction in batch processes65
Complexation of cress seed mucilage and β-lactoglobulin; optimization through response surface methodology and adaptive neuro-fuzzy inference system (ANFIS)61
Improved Kernel Entropy Composition Analysis method for transgenic cotton seeds recognition based on Terahertz Spectroscopy59
Smartphone-based colorimetric method for decentralized wastewater treatment monitoring by inexperienced users57
Spectral pre-processing and non-linear calibration with convolutional kernel partial least-squares. Teaching new tricks to an old dog56
Enhancing quantitative 1H NMR model generalizability on honey from different years through partial least squares subspace and optimal transport based unsupervised domain adaptation53
Capturing connectivity information from process flow diagrams by sequential-orthogonalized PLS to improve soft-sensor performance52
Characterization of uncertainties and model generalizability for convolutional neural network predictions of uranium ore concentrate morphology52
SelectWave: A graphical user interface for wavelength selection and spectral data analysis51
Development of a new approach for rapid identification and classification of uranium ore concentrate powders using textural and spectroscopy signatures50
An unsupervised gene selection method based on multivariate normalized mutual information of genes49
Improved salp swarm optimization algorithm based on a robust search strategy and a novel local search algorithm for feature selection problems45
Editorial Board43
An evaluation strategy to select and discard sampling preprocessing methods for imbalanced datasets: A focus on classification models38
Adaptive Artificial Neural Network in near infrared spectroscopy for standard-free calibration transfer38
RKPCA-based approach for fault detection in large scale systems using variogram method38
Estimation of feeding composition content based on novel variable sliding window method and layered data reconciliation with multiple modes36
Selecting relevant wavelength intervals for PLS calibration based on absorbance interquartile ranges35
Estimating the boundaries of the feasible profiles in the bilinear decomposition of multi-component data matrices35
BGA-YOLOX-s: Real-time fine-grained detection of silkworm cocoon defects with a ghost convolution module and a joint multiscale fusion attention mechanism34
KF-PLS: Optimizing Kernel Partial Least-Squares (K-PLS) with Kernel Flows34
Quantitative detection of azodicarbonamide in wheat flour by near-infrared spectroscopy based on two-step feature selection32
BO-densenet: A bilinear one-dimensional densenet network based on multi-scale feature fusion for wood NIR classification32
A piecewise mirror extension local mean decomposition method for denoising of near-infrared spectra with uneven noise32
Dynamic Non-Gaussian hybrid serial modeling for industrial process monitoring32
Extracting information from sensory analysis with the multi-way PARAFAC tool – Examples and possibilities31
PLS and kernel SVM based hybrid classifier for discriminating FTIR spectrum data with limited sample size30
Multi-objective feature selection algorithm using Beluga Whale Optimization29
An analytical approach based on excitation-emission fluorescence spectroscopy and chemometrics for the screening of prostate cancer through urine analysis: A proof–of–concept study28
MFRAG: Multi-Fitness RankAggreg Genetic Algorithm for biomarker selection from microarray data26
Prediction model for multiblock data with or without intermediate blocks. Estimation by PLS Path Modeling25
Identification and quantification of ciprofloxacin, enrofloxacin and difloxacin residues in milk using excitation-emission fluorescence and second-order standard addition methods25
User-independent nonlinear modeling using adjusted spline-interpolated knots (UNMASK) and indirect hard modeling for deriving compositions from spectra with background signals25
Adversarial nets for baseline correction in spectra processing25
Prediction of Antiviral peptides using transform evolutionary & SHAP analysis based descriptors by incorporation with ensemble learning strategy24
Extension and significance testing of Variable Importance in Projection (VIP) indices in Partial Least Squares regression and Principal Components Analysis24
Discriminating the salivary profile of athletes using ATR-FTIR spectroscopy and chemometrics23
Transductive transfer broad learning for cross-domain information exploration and multigrade soft sensor application23
Multi-resolution transmission image registration based on “Terrace Compression Method” and normalized mutual information22
UV spectroscopy as a quantitative monitoring tool in a dairy side-stream fractionation process22
How the experimental design associated with objectivized sensory analysis can be used to predict odor quality of gaseous mixtures?22
A new approach using the genetic algorithm for parameter estimation in multiple linear regression with long-tailed symmetric distributed error terms: An application to the Covid-19 data22
Chemometrics web app part 1: Data handling22
Resolution enhancement of angular plasmonic biochemical sensors via optimizing centroid algorithm21
Optimal sample plans for multiresponse and multisubject experiments21
Domain invariant covariate selection (Di-CovSel) for selecting generalized features across domains21
Why matrix-decomposition of overlapped light spectroscopic features leads to overfitting in certain cases ?20
How to simulate outliers with the desired properties20
Sequential multiblock partial least squares discriminant analysis for assessing prostate cancer aggressiveness with multiparametric magnetic resonance imaging20
Editorial Board20
Exploring the scores: Procrustes analysis for comprehensive exploration of multivariate data20
Using drug-drug and protein-protein similarities as feature vector for drug-target binding prediction19
Integration of near-infrared spectroscopy and aquaphotomics for discrimination of cultured cancerous cells using phenol red19
Multistep virtual screening based identification of homeodomain-interacting protein kinase 2 inhibitors: An opportunity for treating Chronic Kidney Disease19
Lifting the limitations of Gaussian mixture regression through coupling with principal component analysis and deep autoencoding19
Investigation of long-term stability of a transmission Raman calibration model using orthogonal projection methods18
Developing a novel and intelligent chemometrics-assisted molecularly imprinted electrochemical sensor: Application to the improvement of the efficiency of the treatment of Parkinson's disease18
Mechanism- and data-driven based dynamic hybrid modeling for multi-condition processes18
Editorial Board17
On the factor ambiguity of MCR problems for blockwise incomplete data sets17
A novel approach for water quality classification based on the integration of deep learning and feature extraction techniques17
An accurate prediction of drug–drug interactions and side effects by using integrated convolutional and BiLSTM networks17
Editorial Board17
Experimental-based groundwater salinization from the carbonate aquifer of eastern Saudi Arabia: Insight into machine learning coupled with meta-heuristic algorithms17
An implementation of a hybrid method based on machine learning to identify biomarkers in the Covid-19 diagnosis using DNA sequences17
A bidirectional dictionary LASSO regression method for online water quality detection in wastewater treatment plants17
Editorial Board16
Assessing the resilience of optimal solutions in multiobjective problems16
Automatic neural network hyperparameter optimization for extrapolation: Lessons learned from visible and near-infrared spectroscopy of mango fruit16
Algae content prediction based on transfer learning and mean impact value16
A novel approach to combine spatial and spectral information from hyperspectral images16
Comprehensive evaluation and systematic comparison of Gaussian process (GP) modelling applications in peptide quantitative structure-activity relationship16
Multi source deep learning method for drug-protein interaction prediction using k-mers and chaos game representation16
DBP-DeepCNN: Prediction of DNA-binding proteins using wavelet-based denoising and deep learning16
Editorial Board16
Application of linear and nonlinear pattern recognition techniques for discrimination of fluoroquinolones using modified AgNPs-based colorimetric sensor array16
A new hybrid feature selection based on Improved Equilibrium Optimization16
Online nonlinear data reconciliation to enhance nonlinear dynamic process monitoring using conditional dynamic variational autoencoder networks with particle filters16
Method for Automatic Generation of Indirect Hard Models using crossvalidation (MAGIC) for the spectral analysis of mixture spectra16
Urban river ammonia nitrogen prediction model based on improved whale optimization support vector regression mixed synchronous compression wavelet transform16
A novel multisensory quality index of a food product: An analysis of a sausage properties16
Statistical estimation of mean Lorentzian line width in spectra by Gaussian processes15
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 setti15
An attention-based deep convolutional neural network for classification and grading of interferents in serum specimens15
VAE-SIMCA — Data-driven method for building one class classifiers with variational autoencoders15
Exploring applications of electron ionization mass spectrometry in dense embedding space15
Improved swarm intelligence algorithms with time-varying modified Sigmoid transfer function for Amphetamine-type stimulants drug classification15
Constrained principal component analysis with stochastically ordered scores for high-dimensional mass spectrometry data15
Investigating oral biofluid markers as a tool for the chemometric discrimination of different physical exercise intensities utilizing ATR-FTIR spectroscopy15
Considerations for missing data, outliers and transformations in permutation testing for ANOVA with multivariate responses14
Appropriate use of chemometrics for feasibility study for developing low-cost filter-based multi-parameter detection spectroscopic device for meat proximate analysis14
LTFM: Long-tail few-shot module with loose coupling strategy for mineral spectral identification14
PLS class modelling using error correction output code matrices, entropy and NIR spectroscopy to detect deficiencies in pastry doughs14
PLS multi-step regressions in data paths14
Development of eco-efficient limestone calcined clay cement (LC3) mortars by a multi-step experimental design14
Ganoderma boninense classification based on near-infrared spectral data using machine learning techniques13
Does the fish rot from the head? Hyperspectral imaging and machine learning for the evaluation of fish freshness13
Application of iterative distance correlation and PLS for wavelength interval selection in near infrared spectroscopy13
Optimum design for ill-conditioned models: K–optimality and stable parameterizations13
A combined classification modeling strategy for detection and identification of extra virgin olive oil adulteration using Raman spectroscopy13
Full-spectrum LIBS quantitative analysis based on heterogeneous ensemble learning model13
Design of Poly(lactic-co-glycolic acid) nanoparticles in drug delivery by artificial intelligence methods to find the conditions of nanoparticles synthesis13
An intelligent feature selection method using binary teaching-learning based optimization algorithm and ANN13
Supervised and penalized baseline correction12
Design the arbitrary order calculus operator by a simulated hyperbolic function for analytical applications12
A spectrum denoising method based on low-rank recovery dictionary learning with its application to chemical oxygen demand detection12
Editorial Board12
Virtual biopsies for breast cancer using MCR-ALS perfusion-based biomarkers and double cross-validation PLS-DA12
Editorial Board12
A new data processing strategy combined with a convolutional neural network for rapid and accurate prediction of geographical classifications of natural products12
The development of nano-QSPR models for viscosity of nanofluids using the index of ideality of correlation and the correlation intensity index12
Designing bulk metallic glasses materials with higher reduced glass transition temperature via machine learning12
Selection of reference samples for updating multivariate calibration models used in the analysis of pig faeces12
A conjunction of sn-2 fatty acids and overall fatty acid composition combined with chemometric techniques increase the effectiveness of lard detection in fish feed12
Machine learning-based q-RASAR approach for the in silico identification of novel multi-target inhibitors against Alzheimer's disease11
Federated auto-encoder and XGBoost schemes for multi-omics cancer detection in distributed fog computing paradigm11
Chemometrics driven portable Vis-SWNIR spectrophotometer for non-destructive quality evaluation of raw tomatoes11
A novel soft sensor approach for industrial quality prediction based TCN with spatial and temporal attention11
In silico prediction of fragrance retention grades for monomer flavors using QSPR models11
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 of11
GAN meets chemometrics: Segmenting spectral images with pixel2pixel image translation with conditional generative adversarial networks11
Gaussian Processes for radiation dose prediction in nuclear power plant reactors11
The application of positive matrix factorization with diagnostics to BIG DATA11
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 methods11
Fused LassoNet: Sequential feature selection for spectral data with neural networks11
Variable selection and inference strategies for multiple compositional regression11
plug im ! software for comprehensive two-dimensional gas chromatography with vacuum ultraviolet detection – A tutorial11
Weighted LASSO variable selection for the analysis of FTIR spectra applied to the prediction of engine oil degradation11
Editorial Board11
Multivariate curve resolution of incomplete and partly trilinear multiblock datasets11
A new type of robust designs for chemometrics and computer experiments11
On-the-fly spectral unmixing based on Kalman filtering11
Multivariate calibration strategies for the simultaneous quantification of aluminium and vanadium in Ti6Al4V alloys11
Smart sampling and probing11
New structure-based models for the prediction of flash point and autoignition temperatures of alkyl esters11
Novel space projection interpolation based virtual sample generation for solving the small data problem in developing soft sensor10
GAINET: Enhancing drug–drug interaction predictions through graph neural networks and attention mechanisms10
A novel non-integer order Savitzky–Golay derivative function of visible and near-infrared spectra for improving prediction accuracy of phosphorus in pig manure10
New breast cancer biomarkers from diffusion magnetic resonance imaging based on the Diffusion Tensor using multivariate curve resolution (MCR) models10
A combined volume correction and standard addition step to simplify environmental chemical analysis10
Stacking ensemble learning algorithm based rapid inverse modelling of copper grade using imaging spectral data10
Incipient fault detection for dynamic processes with canonical variate residual statistics analysis10
Machine learning regression algorithms for generating chemical element maps from X-ray fluorescence data of paintings10
A note on neighborhood first Zagreb energy and its significance as a molecular descriptor10
Mixture Gaussian process model with Gaussian mixture distribution for big data10
A geometric deep learning model for display and prediction of potential drug-virus interactions against SARS-CoV-210
ATR-FTIR spectroscopy for the routine quality control of exosome isolations10
Multimodal multisample spectroscopic imaging analysis of tumor tissues using multivariate curve resolution10
Editorial Board10
A tutorial on automatic hyperparameter tuning of deep spectral modelling for regression and classification tasks10
HEnsem_DTIs: A heterogeneous ensemble learning model for drug-target interactions prediction10
Efficacy of Transfer Learning-based ResNet models in Chest X-ray image classification for detecting COVID-19 Pneumonia10
Smart chemometrics spectrophotometry for rapid simultaneous quantitative determination of paracetamol, diphenhydramine, and phenylephrine in commercial tablet compared to high-performance liquid chrom10
Logical analysis of sample pooling for qualitative analytical testing10
Likelihood ratio-based probabilistic classifier10
Editorial Board10
Editorial Board9
Toward effective SVM sample reduction based on fuzzy membership functions9
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 simulation9
Deep Tutti Frutti: Exploring CNN architectures for dry matter prediction in fruit from multi-fruit near-infrared spectra9
Efficient lipophilicity prediction of molecules employing deep-learning models9
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 techniques9
A novel bidirectional DiPLS based LSTM algorithm and its application in industrial process time series prediction9
ONVAR: A simultaneous component analysis approach for disentangling outlying and non-outlying variables9
Interpretation of high dimensional definitive screening designs assisted by bootstrapped partial least squares regression9
An alternative point of view on PLS9
Pheomelanin subunit non-destructive quantification by Raman spectroscopy and multivariate curve resolution-alternating least squares (MCR-ALS)9
Simulation and quantitative analysis of Raman spectra in chemical processes with autoencoders9
Modeling in the observable or latent space? A comparison of dynamic latent variable based monitoring methods for sensor fault detection9
Looking for a hyper polyhedron within the multidimensional space of Design Space from the results of Designs of Experiments9
Editorial Board9
MacroPARAFAC for handling rowwise and cellwise outliers in incomplete multiway data9
A flame image soft sensor for oxygen content prediction based on denoising diffusion probabilistic model9
A multi-level fine-tuned deep learning based approach for binary classification of diabetic retinopathy9
MaskDNA-PGD: An innovative deep learning model for detecting DNA methylation by integrating mask sequences and adversarial PGD training as a data augmentation method9
Insights into the influence of matrix fragments on FT-IR-based meat and bone meal species-specific analysis9
The effect of alternating fragmentor voltages of LC-MS in full scan mode on data quality: A comparative study8
Temperature modeling of wave rotor refrigeration process based on elastic net variable selection and deep belief network8
A regularised logistic regression model with structured features for classification of geographical origin in olive oils8
Prediction of viral-host interactions of COVID-19 by computational methods8
A novel multivariate curve resolution based strategy for multi-omic integration of toxicological data8
Multi-task learning for energy consumption forecasting of methyl chlorosilanes fractional distillation process8
Optimization of pre-processing and data fusion strategies for multi-block spectroscopic characterization of cellular growth phases in the chlorophyte, Tetraselmis suecica8
Effective prediction of drug – target interaction on HIV using deep graph neural networks8
Classifying COVID-19 based on amino acids encoding with machine learning algorithms8
Multivariate calibration on heterogeneous samples8
Evaluation of the potential of near infrared hyperspectral imaging for monitoring the invasive brown marmorated stink bug8
DeepnsSNPs: Accurate prediction of non-synonymous single-nucleotide polymorphisms by combining multi-scale convolutional neural network and residue environment information8
Digital design of new products: accounting for output correlation via a novel algebraic formulation of the latent-variable model inversion problem8
A rapid automatic spectroscopic identification method of environmental microplastics8
Data acquisition and data analysis in colorimetric sensor arrays8
Addressing adulteration challenges of dried oregano leaves by NIR HyperSpectral Imaging8
Quantitative analysis of soil cadmium content based on the fusion of XRF and Vis-NIR data8
Model-level Weight Update Domain Adaptive Dynamic CNN Soft Sensor for Free Calcium Ion Concentration in Cement Clinker8
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