List of works - Ron Wehrens

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 generalized expression for the similarity of spectra: application to powder diffraction pattern classification

A procedure for incorporating spatial variability in ecological risk assessment of Dutch river floodplains

scientific article published on September 2001

A targeted metabolomics approach to understand differences in flavonoid biosynthesis in red and yellow raspberries.

scientific article

Assessment of techniques for DOSY NMR data processing

Calcium Imaging of GPCR Activation Using Arrays of Reverse Transfected HEK293 Cells in a Microfluidic System.

scientific article published on 16 February 2018

Carbon, hydrogen and oxygen stable isotope ratios of whole wood, cellulose and lignin methoxyl groups ofPicea abiesas climate proxies

scientific article published on 01 January 2013

Chemometrics with R

Part of the Use R book series

Circular effects in representations of an RNA nucleotides data set in relation with principal components analysis

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

Constructing a mass measurement error surface to improve automatic annotations in liquid chromatography/mass spectrometry based metabolomics.

scientific article published in November 2013

D-optimal design of an untargeted HS-SPME-GC-TOF metabolite profiling method

scientific article published on 27 June 2012

Detecting the addition of sugar and water to wine

article

Diagnostic analysis of experimental artefacts in DOSY NMR data by covariance matrix of the residuals

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

Evolutionary optimisation: a tutorial

article published in 1998

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

scientific article published on 01 January 2004

Fast parametric time warping of peak lists

scientific article published on 13 May 2015

Flash chemistry extensively optimized: high-temperature Swern-Moffatt oxidation in an automated microreactor platform

scientific article published in April 2010

Glucosinolate variability between turnip organs during development

scientific article published on 06 June 2019

H, C, N and S stable isotopes and mineral profiles to objectively guarantee the authenticity of grated hard cheeses

scientific article published on 2 November 2011

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

High-throughput carotenoid profiling using multivariate curve resolution

scientific article

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

Hybridisation of expert systems in chemometrics ⬇️

Ph.D. thesis

Identification of novel functional TBP-binding sites and general factor repertoires

scientific article

Identification of novel regulators associated with early-phase osteoblast differentiation

scientific article

Improved DOSY NMR data processing by data enhancement and combination of multivariate curve resolution with non-linear least square fitting

scientific article

Improved batch correction in untargeted MS-based metabolomics.

scientific article published on 18 March 2016

Improved parametric time warping for proteomics

article published in 2010

Initialization of Markov random field clustering of large remote sensing images

Integrating gene expression and GO classification for PCA by preclustering

scientific article

Interpretation of ANOVA models for microarray data using PCA.

scientific article

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

MetaDB a Data Processing Workflow in Untargeted MS-Based Metabolomics Experiments.

scientific article

Metabolite variation in the lettuce gene pool: towards healthier crop varieties and food

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

Molecular data-mining: a challenge for chemometrics

Multivariate statistical process control using mixture modelling

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

scientific article (publication date: March 2006)

Oxygen and hydrogen stable isotope ratios of bulk needles reveal the geographic origin of Norway spruce in the European Alps

scientific article

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

scientific article

Possibilities of visible–near-infrared spectroscopy for the assessment of soil contamination in river floodplains

article published in 2001

Powder pattern indexing using the weighted crosscorrelation and genetic algorithms.

scientific article

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

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

Real-life applications of the MULVADO software package for processing DOSY NMR data

scientific article

Representing structural databases in a self-organizing map.

scientific article published on 23 September 2005

Robust ANOVA for microarray data

Robust DOSY NMR data analysis

SMIXTURE: strategy for mixture model clustering of multivariate images

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

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

article from 2007

Self-organizing maps: a versatile tool for the automatic analysis of untargeted imaging datasets

scientific article

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

scientific article published in March 1993

SpaRef: a clustering algorithm for multispectral images

Spatial variability and uncertainty in ecological risk assessment: a case study on the potential risk of cadmium for the little owl in a Dutch river flood plain.

scientific article published in April 2005

Stability-based biomarker selection.

scientific article published in February 2011

Stable isotope ratios of H, C, N and O in Italian citrus juices

scientific article

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

scientific article

Statistical models discriminating between complex samples measured with microfluidic receptor-cell arrays

scientific article published on 08 April 2019

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 Effect of Calcium Buffering and Calcium Sensor Type on the Sensitivity of an Array-Based Bitter Receptor Screening Assay

scientific article published on 01 September 2019

The WEIZMASS spectral library for high-confidence metabolite identification

scientific article

The bootstrap: a tutorial

scientific article (publication date: December 2000)

The influence of different structure representations on the clustering of an RNA nucleotides data set.

scientific article

The potential of field spectroscopy for the assessment of sediment properties in river floodplains

article published in 2003

The quality of optimisation by genetic algorithms

scholarly article by R Wehrens et al published May 1999 in Analytica Chimica Acta

Thresholding for biomarker selection in multivariate data using Higher Criticism

scientific article

Traceability along the production chain of Italian tomato products on the basis of stable isotopes and mineral composition

article

Transcriptome analysis during berry development provides insights into co-regulated and altered gene expression between a seeded wine grape variety and its seedless somatic variant

scientific article

Use of Metabolic Profiling To Study Grape Skin Polyphenol Behavior as a Result of Canopy Microclimate Manipulation in a ‘Pinot noir’ Vineyard

scientific article published on 04 September 2013

Using genetic algorithms for the construction of phylogenetic trees: application to G-protein coupled receptor sequences.

scientific article published in January 1999

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

Warping methods for spectroscopic and chromatographic signal alignment: a tutorial

scientific article published on 06 April 2013

Wavelength selection with Tabu Search

metaMS: an open-source pipeline for GC-MS-based untargeted metabolomics

scientific article

List of works by Ron Wehrens

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

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

A generalized expression for the similarity of spectra: application to powder diffraction pattern classification

A procedure for incorporating spatial variability in ecological risk assessment of Dutch river floodplains

A targeted metabolomics approach to understand differences in flavonoid biosynthesis in red and yellow raspberries.

Assessment of techniques for DOSY NMR data processing

Calcium Imaging of GPCR Activation Using Arrays of Reverse Transfected HEK293 Cells in a Microfluidic System.

Carbon, hydrogen and oxygen stable isotope ratios of whole wood, cellulose and lignin methoxyl groups ofPicea abiesas climate proxies

Chemometrics with R

Circular effects in representations of an RNA nucleotides data set in relation with principal components analysis

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

Clustering multispectral images: a tutorial

Constructing a mass measurement error surface to improve automatic annotations in liquid chromatography/mass spectrometry based metabolomics.

D-optimal design of an untargeted HS-SPME-GC-TOF metabolite profiling method

Detecting the addition of sugar and water to wine

Diagnostic analysis of experimental artefacts in DOSY NMR data by covariance matrix of the residuals

Direct determination of molecular constants from rovibronic spectra with genetic algorithms

Evolutionary optimisation: a tutorial

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

Fast parametric time warping of peak lists

Flash chemistry extensively optimized: high-temperature Swern-Moffatt oxidation in an automated microreactor platform

Glucosinolate variability between turnip organs during development

H, C, N and S stable isotopes and mineral profiles to objectively guarantee the authenticity of grated hard cheeses

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

High-throughput carotenoid profiling using multivariate curve resolution

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

Hybridisation of expert systems in chemometrics ⬇️

Identification of novel functional TBP-binding sites and general factor repertoires

Identification of novel regulators associated with early-phase osteoblast differentiation

Improved DOSY NMR data processing by data enhancement and combination of multivariate curve resolution with non-linear least square fitting

Improved batch correction in untargeted MS-based metabolomics.

Improved parametric time warping for proteomics

Initialization of Markov random field clustering of large remote sensing images

Integrating gene expression and GO classification for PCA by preclustering

Interpretation of ANOVA models for microarray data using PCA.

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

MetaDB a Data Processing Workflow in Untargeted MS-Based Metabolomics Experiments.

Metabolite variation in the lettuce gene pool: towards healthier crop varieties and food

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

Molecular data-mining: a challenge for chemometrics

Multivariate statistical process control using mixture modelling

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

Oxygen and hydrogen stable isotope ratios of bulk needles reveal the geographic origin of Norway spruce in the European Alps

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

Possibilities of visible–near-infrared spectroscopy for the assessment of soil contamination in river floodplains

Powder pattern indexing using the weighted crosscorrelation and genetic algorithms.

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

Quality Criteria of Genetic Algorithms for Structure Optimization

Quality criteria of genetic algorithms for construction of phylogenetic trees

Real-life applications of the MULVADO software package for processing DOSY NMR data

Representing structural databases in a self-organizing map.

Robust ANOVA for microarray data

Robust DOSY NMR data analysis

SMIXTURE: strategy for mixture model clustering of multivariate images

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

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

Self-organizing maps: a versatile tool for the automatic analysis of untargeted imaging datasets

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

SpaRef: a clustering algorithm for multispectral images

Spatial variability and uncertainty in ecological risk assessment: a case study on the potential risk of cadmium for the little owl in a Dutch river flood plain.

Stability-based biomarker selection.

Stable isotope ratios of H, C, N and O in Italian citrus juices

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

Statistical models discriminating between complex samples measured with microfluidic receptor-cell arrays

Supervised Kohonen networks for classification problems

Supervised Self-Organizing Maps in Crystal Property and Structure Prediction

The Effect of Calcium Buffering and Calcium Sensor Type on the Sensitivity of an Array-Based Bitter Receptor Screening Assay

The WEIZMASS spectral library for high-confidence metabolite identification

The bootstrap: a tutorial

The influence of different structure representations on the clustering of an RNA nucleotides data set.

The potential of field spectroscopy for the assessment of sediment properties in river floodplains

The quality of optimisation by genetic algorithms

Thresholding for biomarker selection in multivariate data using Higher Criticism

Traceability along the production chain of Italian tomato products on the basis of stable isotopes and mineral composition

Transcriptome analysis during berry development provides insights into co-regulated and altered gene expression between a seeded wine grape variety and its seedless somatic variant