nmr


1D 1H NMR data processing  science

1D 1H NMR is a common technique 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 ... Continue reading



Gremlins in the Machine: Creating custom tools for the Pathomx data analysis platform  data-science

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 ... Continue reading


MetaboHunter (API)

MetaboHunter (API)

MetaboHunter is a Python module for accessing the MetaboHunter web service for automated assignment of 1D raw, bucketed or peak picked NMR spectra. Continue reading


Icoshift

Icoshift

A Python implementation of the Icoshift algorithm, a versatile tool for the rapid alignment of 1D NMR spectra Continue reading