Data Evaluation & Mathematics

The analyst's everyday basic mathematical methods are integrated into the mathematics add-on module as well as in SciGear.

All 2D and 3D spectroscopic data can be processed with just a few mouse clicks and parameter settings. Operations can be undone and redone with ease. Frequently used mathematical operations are automatically stored in a math operation history and can be applied to subsequent data sets with a single click.

All data processing operations, including parameters, are logged in an audit trail. This audit trail is attached to the processed object for full 21 CFR part 11 compliance readiness. The change control history of an object can be tracked easily in the audit trail window. Some more comprehensive features are available with the Security add-on module.

The list of mathematical functions is constantly enhanced. Our plug-in concept allows creation of your own custom methods. You may undo and redo all operations for maximum convenience.

Find below a list of mathematical functions:

  • Unit Conversion for X- and Y-Axis
  • ATR correction
  • Multiplicative scatter correction
  • Standard normal variate correction
  • Exponential functions
  • Smoothing
  • Baseline correction
  • Normalization
  • Adjust x-axis (Change spectral resolution)
  • Zapping (wipe out spikes)
  • Cutting along X-axis
  • Arithmetic calculation (add, subtract, multiply and divide scalar values)
  • Spectrum arithmetics (add, subtract, multiply and divide spectra)
  • Averaging multiple spectra
  • Noise statistics
  • Peak picking
  • User defined peak evaluation
  • Detrending
  • Data Point Manipulation
  • Thickness Correction
  • and more...

Basic Chemometric Analysis Tools

For basic chemometric approaches, e.g. in UV/VIS and IR spectroscopy, a set of polynomial fit functions (linear, square, cubic etc.) are available to derive parameters, such as substance concentration, from a peak, peak area or peak ratio. For advanced approaches, it is possible to use user defined formulas considering typical spectrum characteristics and values.

A wizard-driven user interface guides you through the steps of calibration development. For more advanced functionality, please also review the Quantify Add-On Module, which shows the wizard for the more comprehensive multivariate chemometric data analysis methods.

Color Analysis & Comparison

The Color Add-on Module has been designed for UV/Visible spectroscopic data evaluation, including color analysis and color comparison according to several CIE and DIN/ISO standard methods.

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