Step 2 allows the user to setup the trend to monitor during the reaction
run. All data extraction methods available in the software may be selected
to create a new trend. If a spectrum is opened in the software when starting
the reaction wizard, this spectrum will be displayed in the trend configuration
to facilitate the selection of a suitable data extraction point.
Using calibrations to create a trend...
Existing calibrations may also be used to create trends for a reaction
run. In order to be able to use calibrations as trend, the calibration
must be loaded in the main application before calling the Reaction
Wizard or the Trend Configuration dialog. The calibration may either be loaded
as part of a project or directly as calibration model. All calibration
models that are available in the Quantify
Explorer will be available in the
trend configuration. For general informations concerning calibration please
review the chapter Chemometric
Analysis.
One of the data extraction methods must be selected to provide the trend
data for the reaction run. The following methods may be selected:
Intensity:
Extracts the intensity values at the defined wavelength position.
Intensity Ratio:
Calculates the ratio of two extracted intensity values.
Peak Height:
Extracts the peak height at the selected position.
Absolute Peak Height:
Extracts the absolute peak height at the selected position.
Peak Area:
Extracts the peak area at the selected position.
Absolute Peak Area:
Extracts the absolute peak are at the selected position.
Peak ratio:
Calculates the ratio of two peak areas.
Formula:
Calculates the trend value by applying a user defined formula. The
formula may be entered by using the Formula
Editor.
Calibration:
All calibrations that are loaded in the Quantify
Explorer will be listed as methods
to create a trend.
The available data extraction methods generally correspond to the methods
used in the calibration module of the software. Please review the section
Data extraction - Univariate Calibration
in the chapter Chemometric Analysis
for a detailed description of all methods. The formula
editor may be used to perform more sophisticated calculations to
extract a trend. Please refer to the section Calibration
Formula Editor also in the chapter Chemometric
Analysis for a detailed description of the editor.
Trend Configuration
The general trend configuration defines the name of the trend as well
as the color of the trend line. These are relevant for trend display in
the reaction view.
In addition the Evaluation Parameters
for the selected extraction method can be defined in this section:
Intensity & Intensity
Ratio:
The position for the intensity extraction may be entered numerically
or can be selected directly in a spectrum by dragging the line selector
to the desired position. For the ratio calculation two positions need
to be entered/selected.
All peak methods:
The peak boundaries may be entered numerically by defining the minimum
and maximum or can be selected directly in a spectrum by dragging the
area selector to the desired position and resizing it accordingly. The
ratio calculation requires the selection of two areas/four numerical values
and the peak evaluation method.
Formula:
Clicking on the button opens the Formula
Editor.
Calibration:
All statistical values available as part of the chemometric analysis
may be used as a trend. For example: Predicted,
Actual, Estimated, Leverage, Scores
and so forth. The drop-down box will show all available values for selection.
Navigation
Just click the Next
> button to proceed to the next step. Click the < Back button to
revert to the last step.
button opens the 
