Overoptimism in cross-validation when using partial least squares-discriminant analysis for omics data: a systematic study

Can we beat overfitting?-A closer look at Cloarec's PLS algorithm

(2018) Pedro F. M. Sousa et al.   JOURNAL OF CHEMOMETRICS

Error estimation based on variance analysis of k -fold cross-validation

(2017) Gaoxia Jiang et al.   PATTERN RECOGNITION

Metabolomics study of renal fibrosis and intervention effects of total aglycone extracts of Scutellaria baicalensis in unilateral ureteral obstruction rats

(2016) Junwei Fang et al.   JOURNAL OF ETHNOPHARMACOLOGY

Metabolic profiling of Daphnia magna exposed to environmental stressors by GC–MS and chemometric tools

(2016) Elba Garreta-Lara et al.   Metabolomics

Prediction of total antioxidant activity of Prunella L. species by automatic partial least square regression applied to 2-way liquid chromatographic UV spectral images

(2016) Ahmet Kemal Aloglu et al.   TALANTA

Partial Least Square Discriminant Analysis Discovered a Dietary Pattern Inversely Associated with Nasopharyngeal Carcinoma Risk

(2016) Yen-Li Lo et al.   PLoS One

Validation of chemometric models – A tutorial

(2015) Frank Westad et al.   ANALYTICA CHIMICA ACTA

A tutorial review: Metabolomics and partial least squares-discriminant analysis – a marriage of convenience or a shotgun wedding

(2015) Piotr S. Gromski et al.   ANALYTICA CHIMICA ACTA

Forecasting individual breast cancer risk using plasma metabolomics and biocontours

(2015) Rasmus Bro et al.   Metabolomics

PLS/OPLS models in metabolomics: the impact of permutation of dataset rows on the K-fold cross-validation quality parameters

(2015) Mohamed N. Triba et al.   Molecular BioSystems

Performance evaluation of classification algorithms by k-fold and leave-one-out cross validation

(2015) Tzu-Tsung Wong   PATTERN RECOGNITION

Detection of cancer through exhaled breath: a systematic review

(2015) Agne Krilaviciute et al.   Oncotarget

Analysis of breath samples for lung cancer survival

(2014) Birgitta Schmekel et al.   ANALYTICA CHIMICA ACTA

The need for external validation in machine olfaction: emphasis on health-related applications

(2014) Santiago Marco   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Breathprints of model murine bacterial lung infections are linked with immune response

(2014) H. D. Bean et al.   EUROPEAN RESPIRATORY JOURNAL

Partial least squares discriminant analysis: taking the magic away

(2014) Richard G. Brereton et al.   JOURNAL OF CHEMOMETRICS

Application of gas chromatography mass spectrometry (GC–MS) in conjunction with multivariate classification for the diagnosis of gastrointestinal diseases

(2014) Michael Cauchi et al.   Metabolomics

Prediction of the geographical origin of butters by partial least square discriminant analysis (PLS-DA) applied to infrared spectroscopy (FTIR) data

(2013) M. Bassbasi et al.   JOURNAL OF FOOD COMPOSITION AND ANALYSIS

Detection of expired vacuum-packed smoked salmon based on PLS-DA method using hyperspectral images

(2013) Eugenio Ivorra et al.   JOURNAL OF FOOD ENGINEERING

Comparative analysis of volatile metabolomics signals from melanoma and benign skin: a pilot study

(2013) T. Abaffy et al.   Metabolomics

NMR and pattern recognition methods in metabolomics: From data acquisition to biomarker discovery: A review

(2012) Agnieszka Smolinska et al.   ANALYTICA CHIMICA ACTA

A review of variable selection methods in Partial Least Squares Regression

(2012) Tahir Mehmood et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Bioinformatics Tools for Mass Spectroscopy-Based Metabolomic Data Processing and Analysis

(2012) Masahiro Sugimoto et al.   Current Bioinformatics

A benchmark spike-in data set for biomarker identification in metabolomics

(2012) Pietro Franceschi et al.   JOURNAL OF CHEMOMETRICS

Translational biomarker discovery in clinical metabolomics: an introductory tutorial

(2012) Jianguo Xia et al.   Metabolomics

Double-check: validation of diagnostic statistics for PLS-DA models in metabolomics studies

(2011) Ewa Szymańska et al.   Metabolomics

MetDAT: a modular and workflow-based free online pipeline for mass spectrometry data processing, analysis and interpretation

(2010) A. Biswas et al.   BIOINFORMATICS

Some common misunderstandings in chemometrics

(2010) Karin Kjeldahl et al.   JOURNAL OF CHEMOMETRICS

A novel R-package graphic user interface for the analysis of metabonomic profiles

(2009) Jose L Izquierdo-García et al.   BMC BIOINFORMATICS

Optimal classifier selection and negative bias in error rate estimation: an empirical study on high-dimensional prediction

(2009) Anne-Laure Boulesteix et al.   BMC Medical Research Methodology

Estimating classification error rate: Repeated cross-validation, repeated hold-out and bootstrap

(2009) Ji-Hyun Kim   COMPUTATIONAL STATISTICS & DATA ANALYSIS

Repeated double cross validation

(2009) Peter Filzmoser et al.   JOURNAL OF CHEMOMETRICS

Metabolomic profiling to develop blood biomarkers for Parkinson's disease

(2008) M. Bogdanov et al.   BRAIN

“Omics” data and levels of evidence for biomarker discovery

(2008) Debashis Ghosh et al.   GENOMICS

Assessment of PLSDA cross validation

(2008) Johan A. Westerhuis et al.   Metabolomics

Miniaturized electronic tongue with an integrated reference microelectrode for the recognition of milk samples

(2008) Patrycja Ciosek et al.   TALANTA

Strategies for discovering novel cancer biomarkers through utilization of emerging technologies

(2008) Vathany Kulasingam et al.   Nature clinical practice. Oncology

Olfactory systems for medical applications

(2007) A DAMICO et al.   SENSORS AND ACTUATORS B-CHEMICAL