Calibration Model Wizard

The calibration model wizard is used for creating and editing quantitative calibrations. Calibration spectra and suitable parameters will be adjusted here to get a calibration model for evaluation of samples in routine analysis. One or more physical properties of a sample can be evaluated according to numeric values (constituents/properties) which must be attached as label to all calibration spectra. This should be done before you start the calibration process, although editing of the property values is also possible from within the wizard.

Prerequisites to a Calibration

Creating a new calibration requires a set of calibration spectra. The following preparative steps are mandatory:

• Add / Edit labels
  The properties to be calibrated containing e.g. concentration values must be stored in a corresponding label before starting a new calibration. For this purpose a Label Editor dialog is available, which allows editing labels in a spread sheet. If you need to make corrections the label editor is also available from within the wizard.

• The wizard will only accept the calibration spectra as part of a project. Add the calibration to a project or load a project which contains the spectra. Select the project in the Project Explorer and start the Calibration Model Wizard.

• At least two spectra need to be added to the calibration set in order to perform a successful calibration. The exception is the univariate calibration which can be performed with only one spectrum. In that case the option Data Origin is Zero will be automatically activated and an additional dummy spectrum with (0,0) data values will be added to the calibration set and calibration project.

Calibration Steps

Univariate Calibration

1. General information on the calibration.

2. Selection of a calibration model and one or more properties to be calibrated.

3. Selection of calibration and validation spectra including validation options.

4. Mathematical pre-processing in order to prepare spectra for calibration.

5. Data Extraction

6. Display of calibration and prediction results including plots and report.

 

Depending on your license not all calibration models may be available! Your licensing model may not support the full quantify package. In this case only the Univariate Calibration will be available. Please contact your vendor for information on how to purchase additional modules.

 

MLR- Multiple Linear Regression

1. General information on the calibration.

2. Selection of a calibration model and one or more properties to be calibrated.

3. Selection of calibration and validation spectra including validation options.

4. Mathematical pre-processing in order to prepare spectra for calibration.

5. Selection of significant spectral ranges.

6. Display of calibration and prediction results including plots and report.

 

PLS (Partial Least Squares Regression) and PCA (Principle Component Analysis)

1. General information on the calibration.

2. Selection of a multivariate calibration model and one or more properties to be calibrated.

3. Selection of calibration and validation spectra including validation options.

4. Mathematical pre-processing in order to prepare spectra for calibration.

5. Selection of significant spectral ranges.

6. Primary calibration results and fine tuning of parameters - Factor analysis.

7. Display of calibration and prediction results including plots and report.

 

Navigation in the calibration wizard

A wizard contains a predefined sequence of steps, which must be passed through to reach a particular result. In this case, the wizard guides the user through the steps of preparing a calibration model. The user has the following opportunities to navigate within the wizard:

Why are some buttons inactive in the wizard? Navigation items like buttons are only active, if all required conditions are fulfilled to proceed to the desired step. If not, please check the contents of the current wizard step.

 

Proceeding to the next step

By clicking the Next > button, you will move one step forward in the wizard.

Proceeding to the previous step

By clicking the < Back button, you will move one step back in the wizard.

Aborting the calibration wizard

To abort the current calibration without saving, press the Cancel button or just press the ESC-key.

Finishing a calibration

When all steps have been accomplished successfully, the Finish button will become active. Click this button to save the calibration and leave the calibration wizard.