2015
Partial least squares discriminant analysis (PLS-DA) is an adaptation of PLS regression methods to the problem of supervised clustering. It has seen extensive use in the analysis of multivariate datasets, such as that derived from NMR-based metabolomics.
In this method the groups within the samples are already known (e.g …
1D 1H NMR is a commonly applied to metabolomic studies, being well suited to untargeted analysis of complex biofluids. It has been successfully applied to the classification and diagnosis of a number of diseases including [ref].
There are a number of important steps that must be applied prior 1D …
2014
Pathomx is a workflow-based data analysis tool built on IPython. It began as a metabolomic-analysis toolkit, but has extended to support general data analysis workflows. It aims to be simple to use for non-experts while powerful enough for complex analysis tasks. Key to both of these goals is the ability …
MetaboHunter is a Python module for accessing the MetaboHunter web service web service for automated assignment of 1D raw, bucketed or peak picked NMR spectra.
More information about the algorithm is available in the published paper:
Tulpan, D., Leger, S., Belliveau, L., Culf, A., Cuperlovic-Culf, M. (2011). MetaboHunter: semi-automatic identification …
2013
A Python implementation of the Icoshift algorithm, a versatile tool for the rapid alignment of 1D NMR spectra
Icoshift is a Matlab-based algorithm for the alignment of NMR spectra developed by Francesco Savorani and Giorgio Tomasi. It performs correlation shifting of spectral intervals using an FFT engine that aligns …
Established 1980