The Metabolomics Workflow in OneOmics™ Suite 3.4 Offers a New NIST Library Search

For research use only. Not for use in diagnostic procedures.

Answer

The OneOmics™ suite 3.4 offers a new feature in its metabolomics workflow where the NIST library can be selected as a library option in the Merge workflow.

After uploading SWATH data to the DataStore and creating an experiment, the data is then processed in the Metabolomics module using these two workflow types: 1) Extractor and 2) Assembler. In the Extractor workflow, data will first be merged using one of the three library options under Compound DB Libraries: 1) Accurate Mass Metabolite Spectral Library 1.0, 2) NIST 20 High-Resolution Library and 3) NIST 20 High-Resolution Library, M+H and M-H only. A custom ion library can also be designated, but it must be first uploaded to the DataStore in order to appear as an option to select under Compound DB Libraries.



LC XIC peak extraction is performed using a user-entered window width with reference to the ion library mass of the selected fragment ions. The data set is then processed in the Assembler app, where the data is normalized and fold changes and confidence values are calculated across samples.