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Add/Remove Preprocessing

The mathematical preprocessing can be used to prepare the measured spectra before these are being used in the trend evaluation. This may involve spectral optimizations as for example baseline correction or other mathematical operations. Most of the mathematical operations that are available in the main software can be used as preprocessing in the reaction monitoring module. Preprocessing operations can only be added to an already configured reaction in the main Reaction Window. In addition at least one sample spectrum must have been measured or loaded with the reaction in order for the preprocessing dialog to work properly. The spectral preprocessing dialog looks like this:

Preprocessing Options

The preprocessing dialog has the following components:

  1. Spectrum/Preview display:
    The top half of the dialog shows the sample spectra and the preview spectra that have been processed with the selected operations. Additional statistical display options may be selected for the display by using the Displayed Spectra button.

  2. Mathematical Preprocessing group:
    Shows all mathematical operation that have been added to the preprocessing set. Use the buttons Add/Delete to add/remove an operation (see below). Select an operation and click the Arrow up/Arrow down buttons to change its position in the set.

  3. Operation Parameters group:
    Shows all relevant parameters of the selected operation. Select an operation and edit its parameters using the parameter grid. For a detailed description of all operation parameters please review the chapter Mathematics.

  4. Name edit box:
    Shows the name of the current preprocessing set. This will identify the set in the preprocessing tab of the parameter panel.

Preprocessing Tab

Configured preprocessing sets are shown in the preprocessing tab of the parameter panel:

Preprocessing sets can contain multiple operations and can be activated/deactivated for individual trends. The preprocessing sets are grouped by their name and list the operations and parameters of the set in the lower part of the tab. The above example shows one trend that is using the preprocessing set with two operations and another preprocessing set is defined but not in use. Preprocessing operations may be edited, added or removed using Edit , Add and Remove Preprocessing buttons in the control panel. These buttons are only available if the preprocessing parameter tab is active.


Add Preprocessing

Please perform the following steps to add a preprocessing operation to a reaction:

  1. Load or create a reaction. The reaction needs to contain at least one sample to be able to add a preprocessing operation.

  2. Make sure that the Preprocessing Tab of the parameter panel is activated and click on the Add Preprocessing button in the control panel.

  3. The spectra preprocessing dialog as shown above will be displayed.

  4. Click the Load button to load a previously saved configuration or click the Add button. The following dialog is opened:

  5. Select a mathematical operation and click the Apply button. The operation will be added to the preprocessing list immediately and an additional preview with the processed spectra is shown in the main dialog.

  6. If a sequence of operations is needed then select another operation and click the Apply button, otherwise click Close to exit the dialog.

  7. Adjust the parameters for each operation in the Operation Parameters section.

  8. Enter/edit the name for the preprocessing.

  9. Click OK to add the preprocessing to the reaction or click Save to save the preprocessing set for later use.

Remove Preprocessing

Please perform the following steps to remove a preprocessing set from the reaction:

  1. Activate the preprocessing tab in the parameter panel. The preprocessing configuration and preprocessing sets are shown.

  2. Select a preprocessing set and click the Remove Preprocessing button.

  3. Confirm the security prompt.

  4. The preprocessing set is removed.

Edit Preprocessing

Please perform the following steps to edit a preprocessing set:

  1. Activate the preprocessing tab in the parameter panel.

  2. Select a preprocessing set and click the Edit Preprocessing button.

  3. Adjust the settings in the preprocessing dialog.

  4. Click OK to apply the changes.