Spectrus: How to create report with MS spectrum from LC/GC-MS data

Description

Solution

You can generate the report in two ways:

• Extract the mass spectrum at the peak apex and save it as a Single MS Spectrum before generating the report.
• Configure the report template to use component mass spectra if component-based processing is being used.

To export a single MS spectrum from LC-MS data:

1. Open the dataset in Spectrus Processor and place the cursor at the desired peak apex in the TIC trace. 

2. Click the header for mass spectrum to select it, then right-click and choose Extract as Single Spectrum.

 3. Navigate to the newly extracted spectrum and run the report with the chosen template; the mass spectrum will appear correctly.

Alternative component-based approach (for LC/UV/MS data):

1. Perform peak picking and assign components to detected peaks.
2. Open the .SK2 file, Click the Templates button and expand the template area to fill the entire page.

3. In the ChemSketch Template dialog box, first click the drop-down arrow in the Template Type field and select the appropriate option. Then use the Object field to choose the desired object from the drop-down list, as shown in the screenshot below.

   Please note that by clicking the Specifics... button, you can specify which components' mass spectra will be included in the report.

4. Click the Templates button and expand the template area within the Component Layout Organizer template.

5. Specify Component Mass Spectrum in the Object field, and then click OK.

6. Generate the report using a new template; the selected components mass spectra will be displayed.