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Chemomtetrics & Prediction

In addition to the basic univariate polynomial fit functions of the math module the chemometrics package provides all major multivariate analysis methods like

PLS-1
PLS-2
SIMPLS
MLR
PCR
PCA

The Quantify add-on module is an ideal add-on for all users requiring advanced quantitative and qualitative analysis methods for spectroscopic data evaluation.

Wizard guided calibration module development

Wizard guided Calibration Model Development

Calibration model development including final validation provides maximum convenience. A wizard guides you through the steps of a calibration and assists you with useful hints:

Convenient spectral data selection including spectral ranges
Copy & paste features to assign numbers to your spectra easily e.g. from an Excel sheet
Interactive mathematical pre-processing
Calibration modelling with online model optimization or model altering
Comprehensive and explorative result plots
Automatic outlier detection (F-test, F-ratio, Mahalanobis distance, etc.)
Calibration model validation with independent spectral data
Instant recalculation after parameter optimization
Descriptive result report

The final calibration model is saved either with or without your spectra in a project or as an individual file on your disc. Such models are used in routine analysis now to predict unknown sample spectra.

Prediction & Routine Analysis

Once a calibration model has been designed and completed it will be available for routine analysis within the software or using an external prediction tool.

The following analysis options are available:

Online data prediction
This option shows predicted values directly on screen for the active spectrum in your application workspace.
Comprehensive prediction report
This option provides comprehensive prediction results for one or more evaluated spectra in a RTF report. The report can be printed or shared with other office applications like Word or Excel using copy & paste.
External Prediction via command line call
This is an ideal option for online process analysis running a tool from the command line and retrieving the prediction result via the standard output device.