deutsch english

PEAXACT Desktop App

The PEAXACT Desktop App is an interactive chemometrics software for the creation of models (methods) for the quantitative multivariate analysis of UV/VIS/IR/Raman/NMR-spectra. It covers all steps of data visualization and modeling in a unified workflow: data pretreatment, spectral modeling with mechanistic and statistical methods, as well as calibration and classification. PEAXACT addresses both first-time users of quantitative spectroscopy and experienced users who wish to have access to a balanced portfolio of different analytical methods when creating models.

Visual Data Inspection

PEAXACT Data Inspector
The Data Inspector is a graphical tool for the editing and visualization of spectra.
  • Organisation of big data (spectra and other measurements, e.g. concentrations, temperature, measurement time)
  • Explorative analysis with customizable 2D, 3D, and 4D (color-coded) diagrams
  • Principal Component Analysis (PCA)
  • Export of rendered and vector images (PNG, JPEG, TIFF, PDF, EPS, FIG)

Data Pretreatment

PEAXACT Data Pretreatment Options
  • Immediate preview of all data manipulations
  • Region selection (global and local)
  • Resampling (thinning, re-calculation by interpolation)
  • Alignment
  • Baseline correction (offset, linear trend, rubber band)
  • Smoothing
  • 1st and 2nd derivatives
  • Standardization (maximum, area, SNV, peak)
  • NMR-specific: FID to spectrum, apodization, phase correction

Spectral Modeling

PEAXACT Main Window
  • Band integration
  • Peak fitting / peak deconvolution
  • Component fitting
  • Spectral Hard Modeling
  • Direct Hard Modeling
  • Indirect Hard Modeling (IHM)
  • Complemental Hard Modeling (CHM)
  • Hard Modeling Factor Analysis (HMFA)


PEAXACT Calibration Report Window
  • Simple regression of Integration Models and Hard Models
  • Ratiometric regression for relative concentrations
  • Multivariate regression (PLS)
  • Cross-validation (leave-out, k-fold, group-wise)
  • Test-set validation
  • Easy comparison of alternative calibrations
  • Comprehensive reporting for finding the best calibration


PEAXACT Classification Report Window
  • Database Lookup
  • PCA-based Discriminant Analysis
  • Cross-validation (leave-out, k-fold)
  • Test-set validation
  • Easy comparison of alternative Classification Models
  • Comprehensive reporting

Overview of analysis methods

  • Principal Component Analysis (PCA)
  • Cluster Analysis
  • Peak Integration
  • Peak Fitting / Peak Deconvolution
  • Component Fitting
  • Multivariate Curve Resolution (MCR)
  • Projection to Latent Structures (PLS)
  • Identification by Database Lookup
  • Indirect Hard Modeling (IHM)
  • Complemental Hard Modeling (CHM)
  • Hard Modeling Factor Analysis (HMFA)