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:
The preprocessing dialog has the following components:
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.
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.
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.
Name edit box:
Shows the name of the current preprocessing set. This will identify
the set in the preprocessing tab of the parameter panel.
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.
Please perform the following steps to add a preprocessing operation
to a reaction:
Load or create a reaction. The reaction needs to contain
at least one sample to be able to add a preprocessing operation.
Make sure that the Preprocessing
Tab of the parameter panel is activated and click on the Add Preprocessing button in the
The spectra preprocessing dialog as shown above will
Click the Load
button to load a previously saved configuration or click the Add button. The following dialog is
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.
If a sequence of operations is needed then select another
operation and click the Apply
button, otherwise click Close
to exit the dialog.
Adjust the parameters for each operation in the Operation Parameters section.
Enter/edit the name for the preprocessing.
to add the preprocessing to the reaction or click Save
to save the preprocessing set for later use.