Migrating from partial least squares discriminant analysis to artificial neural networks: a comparison of functionally equivalent visualisation and feature contribution tools using jupyter notebooks

Toward collaborative open data science in metabolomics using Jupyter Notebooks and cloud computing

(2019) Kevin M. Mendez et al.   Metabolomics

The application of artificial neural networks in metabolomics: a historical perspective

(2019) Kevin M. Mendez et al.   Metabolomics

A comparative evaluation of the generalised predictive ability of eight machine learning algorithms across ten clinical metabolomics data sets for binary classification

(2019) Kevin M. Mendez et al.   Metabolomics

Guidelines and considerations for the use of system suitability and quality control samples in mass spectrometry assays applied in untargeted clinical metabolomic studies

(2018) David Broadhurst et al.   Metabolomics

Characterization of missing values in untargeted MS-based metabolomics data and evaluation of missing data handling strategies

(2018) Kieu Trinh Do et al.   Metabolomics

OnPLS-Based Multi-Block Data Integration: A Multivariate Approach to Interrogating Biological Interactions in Asthma

(2018) Stacey N. Reinke et al.   ANALYTICAL CHEMISTRY

mixOmics: An R package for ‘omics feature selection and multiple data integration

(2017) Florian Rohart et al.   PLoS Computational Biology

Non-targeted UHPLC-MS metabolomic data processing methods: a comparative investigation of normalisation, missing value imputation, transformation and scaling

(2016) Riccardo Di Guida et al.   Metabolomics

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

1H-NMR urinary metabolomic profiling for diagnosis of gastric cancer

(2015) Angela W Chan et al.   BRITISH JOURNAL OF CANCER

Large-scale non-targeted metabolomic profiling in three human population-based studies

(2015) Andrea Ganna et al.   Metabolomics

Tidy Data

(2015) Hadley Wickham   Journal of Statistical Software

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

(2014) Thanh N. Tran et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Assessing feature relevance in NPLS models by VIP

(2013) Stefania Favilla et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

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

Systems level studies of mammalian metabolomes: the roles of mass spectrometry and nuclear magnetic resonance spectroscopy

(2010) Warwick B. Dunn et al.   CHEMICAL SOCIETY REVIEWS

Assessment of PLSDA cross validation

(2008) Johan A. Westerhuis et al.   Metabolomics