Manual deconvolution

With this workflow you perform deconvolution manually on an MS spectrum that was extracted manually or automatically.

Prerequisites

• To be able to carry out the procedure as described, you need the following privileges. Privileges are configured in the Control Panel.

  • Project Management > Edit content of project

  • Processing Method > Edit MS Spectral Deconvolution parameters

  • Data Processing > Reprocess data

  • Data Processing > Do manual MS Spectral Deconvolution

• You use SCAN data that was acquired in profile mode.

• A Spectral Deconvolution Analysis license must be available in your OpenLab system.

1. Load an electrospray MS data file that has been acquired in full scan mode.

2. Open or create an LC/MS Spectral Deconvolution method and link it to your data.

3. Check the method settings under Spectral Analysis > MS Spectral Deconvolution. Adjust the parameters under Adducts, Basic Settings, and Advanced Settings as required

4. Reprocess the data using the LC/MS Spectral Deconvolution method.

5. To show the deconvolution windows, select the Spectral Deconvolution layout from Layouts ribbon group in the Home ribbon tab.



6. Select the MS spectrum that you want to deconvolute.

7. Right-click the MS spectrum, and select Run deconvolution.



The results are added to the table in the Spectral Deconvolution Results window. The identified components are automatically labeled with the letters A-Z or, if required, with numbers.

The Components window shows abundance and mass [Daltons] of all identified components.

The Deconvoluted Ion Sets window shows the multiply-charged analyte ions of each component.

A Spectral Deconvolution Analysis license is consumed when you click Run deconvolution the first time. This license is then retained for your Data Analysis session. It will be returned when you close Data Analysis, and can then be used by another user or session.

See Also

• MS Spectrum