Publications from external organisations
We would also recommend the following publications as further reading in the field of metabolic profiling.
General Metabolic Profiling
Fiehn, O. (2002). "Metabolomics--the link between genotypes and phenotypes." Plant Molecular Biology 48(1-2): 155-171.
NMR data pre-processing
Hoch, J. C. and A. S. Stern (1996). NMR Data Processing. New York, Wiley-Liss.
Aberg, K. M., E. Alm and R. J. Torgrip (2009). "The correspondence problem for metabonomics datasets." Anal Bioanal Chem 394(1): 151-162.
LC-MS data pre-processing
Pluskal, T., S. Castillo, A. Villar-Briones and M. Oresic (2010). "MZmine 2: modular framework for processing, visualizing, and analyzing mass spectrometry-based molecular profile data." BMC Bioinformatics 11: 395.
Multivariate Analysis - Unsupervised
Bro, R. and A. K. Smilde (2014). "Principal component analysis." Analytical Methods 6(9): 2812-2831.
Multivariate Analysis - Supervised
Wold, S., M. Sjostrom and L. Eriksson (2001). "PLS-regression: a basic tool of chemometrics."
Chemometrics and Intelligent Laboratory Systems 58(2): 109-130.
Trygg, J. and S. Wold (2002). "Orthogonal projections to latent structures (O-PLS)." Journal of
Chemometrics 16(3): 119-128.
Trygg, J. and S. Wold (2003). "O2-PLS, a two-block (X-Y) latent variable regression (LVR) method with an integral OSC filter." Journal of Chemometrics 17(1): 53-64.
Löfstedt, T. and J. Trygg (2011). "OnPLS—a novel multiblock method for the modelling of predictive and orthogonal variation." Journal of Chemometrics 25(8): 441-455.
Pathway Analysis
Khatri, P., M. Sirota and A. J. Butte (2012). "Ten years of pathway analysis: current approaches and outstanding challenges." PLoS Comput Biol 8(2): e1002375.
Xia, J. and D. S. Wishart (2010). "MSEA: a web-based tool to identify biologically meaningful patterns in quantitative metabolomic data." Nucleic Acids Res 38(Web Server issue): W71-77.
Metabolite Identification
Kuhl, C., R. Tautenhahn, C. Bottcher, T. R. Larson and S. Neumann (2012). "CAMERA: An integrated strategy for compound spectra extraction and annotation of LC/MS data sets." Analytical Chemistry 84(1): 283-289.
Kind, T., K.-H. Liu, D. Y. Lee, B. DeFelice, J. K. Meissen and O. Fiehn (2013). "LipidBlast in silico
tandem mass spectrometry database for lipid identification." Nat Meth 10(8): 755-758.