IIN with MS-DIAL

Introduction

In MS-DIAL can process LC-MS/MS data performed in non-targeted mode, but also in MSE and now with Ion Mobility Spectrometry. After the processing the Supplementary Pairs file can be exported and used for IIN.

Development and Installation

Download the latest version of MS-DIAL software at http://prime.psc.riken.jp/Metabolomics_Software/MS-DIAL.

Citations

This work builds on the efforts of our many colleagues, please cite their work:

For IIN: Schmid et al. In preparation.

For FBMN: Nothias, L.F. et al Feature-based Molecular Networking in the GNPS Analysis Environment bioRxiv 812404 (2019).

For GNPS: Wang, M. et al. Sharing and community curation of mass spectrometry data with Global Natural Products Social Molecular Networking. Nat. Biotechnol. 34, 828–837 (2016).

For MS-DIAL 1): Tsugawa, H., Cajka, T., Kind, T., Ma, Y., Higgins, B., Ikeda, K., Kanazawa, M., VanderGheynst, J., Fiehn, O. & Arita, M. MS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysis. Nature Methods 12, 523-526 (2015).

For MS-DIAL 2): Lai, Z., Tsugawa, H., Wohlgemuth, G., Mehta, S., Mueller, M., Zheng, Y., Ogiwara, A., Meissen, J., Showalter, M., Takeuchi, K., Kind, T., Beal, P., Arita, M. & Fiehn, O. Identifying metabolites by integrating metabolome databases with mass spectrometry cheminformatics. Nature Methods 15, 53-56 (2018).

Running the FBMN IIN workflow with MS-DIAL

The integration of MS-DIAL and IIN is supported since version 4.1 and support for FBMN from version 2.99. After a standard processing data with MS-DIAL, the “Alignment results” can be exported for IIN analysis.

Step 1: Process your non-targeted LC-MS/MS data with MS-DIAL following the FBMN documentation guidelines.

Step 2: After processing your data export the Supplementary Annotation/Pairs files from the "Alignement results" using the option “GNPS export” and “Export GNPS edge files”.

Step 3: Run a FBMN job and add the Supplementary Pairs file following the main IIN documentation See an example of job with IIN job with MS-DIAL

Tutorials

See our MS-DIAL tutorial on using Feature Based Molecular Networking for the American Gut Project sample.

TO DO NOTES

  • Screenshots when new release available
  • Batch file for the export ?
  • Cytoscape documentation
  • Tutorial IIN

Contributors

This integration was made possible by Hiroshi Tsugawa (Riken). This page was created by Louis Felix Nothias (UCSD).