List of works - Lutgarde Buydens

A chemometric approach for brain tumor classification using magnetic resonance imaging and spectroscopy

scientific article

A comparison of methods to relate grass reflectance to soil metal contamination

A comprehensive full factorial LC-MS/MS proteomics benchmark data set.

scientific article

A methodological approach to correlate tumor heterogeneity with drug distribution profile in mass spectrometry imaging data

scientific article published on 01 November 2020

A novel data fusion method for the effective analysis of multiple panels of flow cytometry data

scientific article published on 01 May 2019

A phase and frequency alignment protocol for 1H MRSI data of the prostate ⬇️

scientific article published on September 26, 2011

Alignment of high resolution magic angle spinning magnetic resonance spectra using warping methods

scientific article published on 24 September 2010

An expert system for the selection of criteria for selectivity optimization in high-pressure liquid chromatography

article published in 1988

Assessment of techniques for DOSY NMR data processing

Automated flow cytometric identification of disease-specific cells by the ECLIPSE algorithm

scientific article published on 19 July 2018

Better brain imaging with chemometrics

scientific article

Better interpretable models after correcting for natural variation: Residual approaches examined

scientific article published in 2018

Boosting model performance and interpretation by entangling preprocessing selection and variable selection.

scientific article published on 15 August 2016

Breaking with trends in pre-processing?

Changes in urine headspace composition as an effect of strenuous walking

scientific article published on 31 May 2015

Chemometrics for ion mobility spectrometry data: recent advances and future prospects

scientific article

Chemometrics in pharmaceutical analysis

scientific article published in January 1988

Climatic and geographical dependence of the H, C and O stable isotope ratios of Italian wine

scientific article published on 9 October 2014

Clustering multispectral images: a tutorial

Combination of feature-reduced MR spectroscopic and MR imaging data for improved brain tumor classification

scientific article published in February 2005

Combining ANOVA-PCA with POCHEMON to analyse micro-organism development in a polymicrobial environment

scientific article

Comparative study of topological and linear free energy-related parameters for the prediction of GC retention indices

scientific article published on 01 November 1983

Comprehensive Data Scientific Procedure for Enhanced Analysis and Interpretation of Real-Time Breath Measurements in In Vivo Aroma-Release Studies

scientific article

Confirmation of brand identity of a Trappist beer by mid-infrared spectroscopy coupled with multivariate data analysis

scientific article

Convolutional neural networks for vibrational spectroscopic data analysis

scientific article

Convolutional neural networks to predict brain tumor grades and Alzheimer’s disease with MR spectroscopic imaging data

scientific article published in 2022

Critical comparison of methods for fault diagnosis in metabolomics data

scientific article published in Scientific Reports

Data size reduction strategy for the classification of breath and air samples using multicapillary column-ion mobility spectrometry

scientific article

Dataset of the application of handheld NIR and machine learning for chicken fillet authenticity study

scientific article published on 29 February 2020

Detecting the addition of sugar and water to wine

article

Detection of Staphylococcus aureus in cystic fibrosis patients using breath VOC profiles

scientific article

Direct determination of molecular constants from rovibronic spectra with genetic algorithms

scholarly article by J. A. Hageman et al published 8 November 2000 in Journal of Chemical Physics

Discrimination between Metastasis and Glioblastoma Multiforme Based on Morphometric Analysis of MR Images ⬇️

scientific article published on November 4, 2010

Dissimilarity based Partial Least Squares (DPLS) for genomic prediction from SNPs

scientific article

Does the combination of magnetic resonance imaging and spectroscopic imaging improve the classification of brain tumours?

scientific article

Effect on the partial least-squares prediction of yarn properties combining raman and infrared measurements and applying wavelength selection

scientific article published on 01 June 2003

Erratum to “Tracing the geographical origin of honeys based on volatile compounds profiles assessment using pattern recognition techniques” [Food Chemistry 118 (2009) 171–176]

scholarly article by I. Stanimirova et al published March 2010 in Food Chemistry

Estimating the number of components and detecting outliers using Angle Distribution of Loading Subspaces (ADLS) in PCA analysis

scientific article published on 29 March 2018

European Analytical Column No. 42

scientific article published on 01 June 2014

Evaluation and comparison of unsupervised methods for the extraction of spatial patterns from mass spectrometry imaging data (MSI)

scientific article published in 2022

Evaluation of the expert system shells EX-TRAN and TIMM as rule-building tools for classification purposes

Expert system for repeatability testing of high-performance liquid chromatographic methods

Expert system for the selection of high-performance liquid chromatographic methods in pharmaceutical analysis. Validation of the rules for the selection of the mobile phase

scientific article published on 01 December 1988

Expert systems for chemical analysis (ESPRIT Project 1570)

Expert systems in chromatography. Results of the ESCA project

Exploring field vegetation reflectance as an indicator of soil contamination in river floodplains

scientific article published on 01 January 2004

Feasibility study concerning the use of expert systems for the development of procedures in pharmaceutical analysis

scientific article published on 01 January 1986

Fusion of metabolomics and proteomics data for biomarkers discovery: case study on the experimental autoimmune encephalomyelitis

scientific article

HIPS, a hybrid self-adapting expert system for nuclear magnetic resonance spectrum interpretation using genetic algorithms

Hybrid genetic algorithm–tabu search approach for optimising multilayer optical coatings

article by J.A. Hageman et al published August 2003 in Analytica Chimica Acta

Identification of Pseudomonas aeruginosa and Aspergillus fumigatus mono- and co-cultures based on volatile biomarker combinations

scientific article published on 29 January 2016

Improved parametric time warping for proteomics

article published in 2010

Improved variable reduction in partial least squares modelling based on predictive-property-ranked variables and adaptation of partial least squares complexity

scientific article published on 29 June 2011

Improved variable reduction in partial least squares modelling by Global-Minimum Error Uninformative-Variable Elimination

scientific article

Increasing conclusiveness of clinical breath analysis by improved baseline correction of multi capillary column - ion mobility spectrometry (MCC-IMS) data

scientific article

Infrared ion spectroscopy: New opportunities for small-molecule identification in mass spectrometry - A tutorial perspective

scientific article published on 24 October 2019

Initialization of Markov random field clustering of large remote sensing images

Integrating gene expression and GO classification for PCA by preclustering

scientific article

Interpretation and visualization of non-linear data fusion in kernel space: study on metabolomic characterization of progression of multiple sclerosis

scientific article (publication date: 2012)

Interpretation of variable importance in Partial Least Squares with Significance Multivariate Correlation (sMC)

scientific article published in 2014

KNN-kernel density-based clustering for high-dimensional multivariate data

Lactate and glycine-potential MR biomarkers of prognosis in estrogen receptor-positive breast cancers

scientific article

Method for the computational comparison of crystal structures ⬇️

scientific article (publication date: 19 January 2005)

Mixture modelling of medical magnetic resonance data

Model-Based Clustering for Image Segmentation and Large Datasets via Sampling

Molecular Chemometrics

scientific article

Molecular challenges in modern chemometrics

article published in 1999

Multi-set Pre-processing of Multicolor Flow Cytometry Data

scientific article published on 16 June 2020

Multiproject-multicenter evaluation of automatic brain tumor classification by magnetic resonance spectroscopy.

scientific article

Multispectral magnetic resonance image analysis using principal component and linear discriminant analysis

scientific article published in February 2003

Multivariate calibration with least-squares support vector machines

scientific article published in June 2004

Multivariate statistical process control using mixture modelling

NMR and pattern recognition can distinguish neuroinflammation and peripheral inflammation

scientific article published on 26 August 2011

NMR and pattern recognition methods in metabolomics: from data acquisition to biomarker discovery: a review

scientific article

Novel data analysis method for multicolour flow cytometry links variability of multiple markers on single cells to a clinical phenotype.

scientific article published on 14 July 2017

On the Relevance of Glycolysis Process on Brain Gliomas ⬇️

scientific article published on May 14, 2012

On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors

scientific article (publication date: March 2006)

On the relevance of automatically selected single-voxel MRS and multimodal MRI and MRSI features for brain tumour differentiation

scientific article published in February 2011

Opening the kernel of kernel partial least squares and support vector machines ⬇️

scientific article published on April 22, 2011

Pinpointing biomarkers in proteomic LC/MS data by moving-window discriminant analysis

scientific article

Plasma biomarker discovery for early chronic kidney disease diagnosis based on chemometric approaches using LC-QTOF targeted metabolomics data.

scientific article

Prediction of a suitable mobile phase composition in reversed-phase high-performance liquid chromatography using fragmental constants

article

Predictive-property-ranked variable reduction in partial least squares modelling with final complexity adapted models: Comparison of properties for ranking ⬇️

scientific article published on November 16, 2012

Predictive-property-ranked variable reduction with final complexity adapted models in partial least squares modeling for multiple responses

scientific article published on 16 May 2013

Projected Orthogonalized CHemical Encounter MONitoring (POCHEMON) for microbial interactions in co-culture

article

Quality Criteria of Genetic Algorithms for Structure Optimization

scholarly article by Ron Wehrens et al published March 1998 in Journal of Chemical Information and Computer Sciences

Quality criteria of genetic algorithms for construction of phylogenetic trees

Quantifying small molecule phenotypic effects using mitochondrial morpho-functional fingerprinting and machine learning.

scientific article published on 26 January 2015

Quantitative proteomics and metabolomics analysis of normal human cerebrospinal fluid samples

scientific article

RES, an expert system for the set-up and interpretation of a ruggedness test in HPLC method validation

Regularized MANOVA (rMANOVA) in untargeted metabolomics

scientific article published on 7 August 2015

Relationship between gas chromatographic behaviour and topological, physicochemical, and quantum chemically calculated charge parameters for neuroleptica

scientific article published on 01 July 1985

Representing structural databases in a self-organizing map.

scientific article published on 23 September 2005

Retrospective quality by design r(QbD) for lactose production using historical process data and design of experiments

scientific article published in 2022

Revealing the metabolic profile of brain tumors for diagnosis purposes

scientific article published in January 2009

Robust ANOVA for microarray data

Robust DOSY NMR data analysis

SMIXTURE: strategy for mixture model clustering of multivariate images

Safety assessment of plant varieties using transcriptomics profiling and a one-class classifier

scientific article published on 18 July 2014

Sampling of aquatic sediments. Designs of a decision-support system and a case study

Screening for emphysema via exhaled volatile organic compounds.

scientific article

Self- and Super-organizing Maps in R: The kohonen Package

article from 2007

Sequential assignment of 2D-NMR spectra of proteins using genetic algorithms

scientific article published in March 1993

Simple and Effective Way for Data Preprocessing Selection Based on Design of Experiments

scientific article

Simultaneous analysis of plasma and CSF by NMR and hierarchical models fusion ⬇️

scientific article published on March 7, 2012

SpaRef: a clustering algorithm for multispectral images

Statistical methods for improving verification of claims of origin for Italian wines based on stable isotope ratios

scientific article

Strategy for reduced calibration sets to develop quantitative structure-retention relationships in high-performance liquid chromatography

scientific article published on 17 June 2009

Supervised Kohonen networks for classification problems

scientific article (publication date: September 2006)

Supervised Self-Organizing Maps in Crystal Property and Structure Prediction

scientific article (publication date: September 2007)

The Impact of Delayed Storage on the Measured Proteome and Metabolome of Human Cerebrospinal Fluid

scientific article published on 13 October 2011

Towards the disease biomarker in an individual patient using statistical health monitoring

scientific article

Tracing the geographical origin of honeys based on volatile compounds profiles assessment using pattern recognition techniques

scholarly article by I. Stanimirova et al published January 2010 in Food Chemistry

Triple-negative breast cancer: present challenges and new perspectives

scientific article published on 24 April 2010

Use of the bootstrap and permutation methods for a more robust variable importance in the projection metric for partial least squares regression

scientific article published on 21 January 2013

Validation and refinement of expert systems: interpretation of NMR spectra as an application in analytical chemistry

scholarly article by R. Wehrens et al published November 1991 in Chemometrics and Intelligent Laboratory Systems

Visualization and recovery of the (bio)chemical interesting variables in data analysis with support vector machine classification

scientific article

Warping methods for spectroscopic and chromatographic signal alignment: a tutorial

scientific article published on 06 April 2013

List of works by Lutgarde Buydens

A chemometric approach for brain tumor classification using magnetic resonance imaging and spectroscopy

A comparison of methods to relate grass reflectance to soil metal contamination

A comprehensive full factorial LC-MS/MS proteomics benchmark data set.

A methodological approach to correlate tumor heterogeneity with drug distribution profile in mass spectrometry imaging data

A novel data fusion method for the effective analysis of multiple panels of flow cytometry data

A phase and frequency alignment protocol for 1H MRSI data of the prostate ⬇️

Alignment of high resolution magic angle spinning magnetic resonance spectra using warping methods

An expert system for the selection of criteria for selectivity optimization in high-pressure liquid chromatography

Assessment of techniques for DOSY NMR data processing

Automated flow cytometric identification of disease-specific cells by the ECLIPSE algorithm

Better brain imaging with chemometrics

Better interpretable models after correcting for natural variation: Residual approaches examined

Boosting model performance and interpretation by entangling preprocessing selection and variable selection.

Breaking with trends in pre-processing?

Changes in urine headspace composition as an effect of strenuous walking

Chemometrics for ion mobility spectrometry data: recent advances and future prospects

Chemometrics in pharmaceutical analysis

Climatic and geographical dependence of the H, C and O stable isotope ratios of Italian wine

Clustering multispectral images: a tutorial

Combination of feature-reduced MR spectroscopic and MR imaging data for improved brain tumor classification

Combining ANOVA-PCA with POCHEMON to analyse micro-organism development in a polymicrobial environment

Comparative study of topological and linear free energy-related parameters for the prediction of GC retention indices

Comprehensive Data Scientific Procedure for Enhanced Analysis and Interpretation of Real-Time Breath Measurements in In Vivo Aroma-Release Studies

Confirmation of brand identity of a Trappist beer by mid-infrared spectroscopy coupled with multivariate data analysis

Convolutional neural networks for vibrational spectroscopic data analysis

Convolutional neural networks to predict brain tumor grades and Alzheimer’s disease with MR spectroscopic imaging data

Critical comparison of methods for fault diagnosis in metabolomics data

Data size reduction strategy for the classification of breath and air samples using multicapillary column-ion mobility spectrometry

Dataset of the application of handheld NIR and machine learning for chicken fillet authenticity study

Detecting the addition of sugar and water to wine

Detection of Staphylococcus aureus in cystic fibrosis patients using breath VOC profiles

Direct determination of molecular constants from rovibronic spectra with genetic algorithms

Discrimination between Metastasis and Glioblastoma Multiforme Based on Morphometric Analysis of MR Images ⬇️

Dissimilarity based Partial Least Squares (DPLS) for genomic prediction from SNPs

Does the combination of magnetic resonance imaging and spectroscopic imaging improve the classification of brain tumours?

Effect on the partial least-squares prediction of yarn properties combining raman and infrared measurements and applying wavelength selection

Erratum to “Tracing the geographical origin of honeys based on volatile compounds profiles assessment using pattern recognition techniques” [Food Chemistry 118 (2009) 171–176]

Estimating the number of components and detecting outliers using Angle Distribution of Loading Subspaces (ADLS) in PCA analysis

European Analytical Column No. 42

Evaluation and comparison of unsupervised methods for the extraction of spatial patterns from mass spectrometry imaging data (MSI)

Evaluation of the expert system shells EX-TRAN and TIMM as rule-building tools for classification purposes

Expert system for repeatability testing of high-performance liquid chromatographic methods

Expert system for the selection of high-performance liquid chromatographic methods in pharmaceutical analysis. Validation of the rules for the selection of the mobile phase

Expert systems for chemical analysis (ESPRIT Project 1570)

Expert systems in chromatography. Results of the ESCA project

Exploring field vegetation reflectance as an indicator of soil contamination in river floodplains

Feasibility study concerning the use of expert systems for the development of procedures in pharmaceutical analysis

Fusion of metabolomics and proteomics data for biomarkers discovery: case study on the experimental autoimmune encephalomyelitis

HIPS, a hybrid self-adapting expert system for nuclear magnetic resonance spectrum interpretation using genetic algorithms

Hybrid genetic algorithm–tabu search approach for optimising multilayer optical coatings

Identification of Pseudomonas aeruginosa and Aspergillus fumigatus mono- and co-cultures based on volatile biomarker combinations

Improved parametric time warping for proteomics

Improved variable reduction in partial least squares modelling based on predictive-property-ranked variables and adaptation of partial least squares complexity

Improved variable reduction in partial least squares modelling by Global-Minimum Error Uninformative-Variable Elimination

Increasing conclusiveness of clinical breath analysis by improved baseline correction of multi capillary column - ion mobility spectrometry (MCC-IMS) data

Infrared ion spectroscopy: New opportunities for small-molecule identification in mass spectrometry - A tutorial perspective

Initialization of Markov random field clustering of large remote sensing images

Integrating gene expression and GO classification for PCA by preclustering

Interpretation and visualization of non-linear data fusion in kernel space: study on metabolomic characterization of progression of multiple sclerosis

Interpretation of variable importance in Partial Least Squares with Significance Multivariate Correlation (sMC)

KNN-kernel density-based clustering for high-dimensional multivariate data

Lactate and glycine-potential MR biomarkers of prognosis in estrogen receptor-positive breast cancers

Method for the computational comparison of crystal structures ⬇️

Mixture modelling of medical magnetic resonance data

Model-Based Clustering for Image Segmentation and Large Datasets via Sampling

Molecular Chemometrics

Molecular challenges in modern chemometrics

Multi-set Pre-processing of Multicolor Flow Cytometry Data

Multiproject-multicenter evaluation of automatic brain tumor classification by magnetic resonance spectroscopy.

Multispectral magnetic resonance image analysis using principal component and linear discriminant analysis

Multivariate calibration with least-squares support vector machines

Multivariate statistical process control using mixture modelling

NMR and pattern recognition can distinguish neuroinflammation and peripheral inflammation

NMR and pattern recognition methods in metabolomics: from data acquisition to biomarker discovery: a review

Novel data analysis method for multicolour flow cytometry links variability of multiple markers on single cells to a clinical phenotype.

On the Relevance of Glycolysis Process on Brain Gliomas ⬇️

On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors

On the relevance of automatically selected single-voxel MRS and multimodal MRI and MRSI features for brain tumour differentiation

Opening the kernel of kernel partial least squares and support vector machines ⬇️