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MetaboHunter

Automated identification from NMR spectra via the MetaboHunter web service
Dan Tulpan MetaboHunter, Martin A. Fitzpatrick Pathomx plugin

Introduction

MetaboHunter1,2 is a web service for automated assignment of 1D raw, bucketed or peak picked NMR spectra. Identification is performed in comparison to two publicly available databases (HMDB, MMCD) of NMR standard measurements. This plugin offers an interface to all the options available through the web service on loaded data.

Quick start

Select source data to import and set the data submission parameters. Submission takes ~30seconds depending on the size of the dataset for analysis. The resulting labels and annotations are shown in the table, with a spectra view showing mappings overlaid on the spectra. Where entities are known in the internal database these are mapped automatically, otherwise the HMDB label is shown.

Notes

MetaboHunter makes use of 867 HMDB and 448 MMCD NMR spectra. All spectra have been manually curated.

References

  1. Tulpan, D., Leger, S., Belliveau, L., Culf, A., Cuperlovic-Culf, M. (2011). MetaboHunter: semi-automatic identification of 1H-NMR metabolite spectra in complex mixtures. BMC Bioinformatics 2011, 12:400
  2. MetaboHunter web service
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