Advanced Chemometric Analysis Tools

The following functionality is part of the Quantify Add-on Module and is also included in SciGear.

Chemometrics & Prediction

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

  • PLS-1
  • PLS-2
  • MLR
  • PCR
  • PCA
  • MCR (using PEAXACT by S-PACT)

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

Product Flyer:

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. It can then be used in routine analysis 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 will show predicted values directly on the screen for the currently active spectrum.
  • Comprehensive prediction report
    This option provides comprehensive prediction results for one or more evaluated spectra in an RTF report. The report can be printed or shared with other office applications such 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.