Spectrus: Saving and reusing processing methods (integration, peak picking) for xC/UV/MS data

Description
Consistent processing of xC/UV/MS batches requires standardized methods for peak picking, integration, and noise handling. Spectrus can save these settings as methods that can be applied to new data.

• Note: an individual user can save settings for one workflow as a default.

Solution

1. Open a representative xC/UV/MS dataset in Spectrus.
2. Adjust processing parameters found by clicking the black arrow beside Signal Analysis: Auto in the xC/UV/MS toolbar:
   • Noise thresholds
   • Peak picking sensitivity
   • Integration rules
   • Note: this can be done for each type of trace (TAC, TIC, XIC, Other, etc.)
3. Click Apply to process the open dataset.
4. Once satisfied with the processed result, the user can select Set Default to save their preferences for one set of processing parameters.
5. To save multiple sets of settings for different workflows, or to share saved settings with other users, as an .ini file by selecting Save in the Signal Analysis: Auto window.
6. For new datasets, if the user is using the saved default settings:
   • Load the xC/UV/MS data.
   • Click on the Signal Analysis: Auto icon in the xC/UV/MS toolbar and the previous processing settings will be applied.
7. For new datasets, if the user is using an .ini file to load saved settings:
   •  click the black arrow beside Signal Analysis: Auto in the xC/UV/MS toolbar
   • Select Load and find the desired .ini file on the user’s computer
   • Click Apply to process the open dataset.
8. Periodically review and, if necessary, update the method as instruments or conditions change.