S-PACT S-PACT S-PACT S-PACT S-PACT S-PACT
deutsch english

PEAXACT

PEAXACT 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, and calibration. PEAXACT addresses to first-time users of quantitative spectroscopy as well as to experienced users who want to have access to a balanced spectrum of analysis methods.

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

Options for Data Pretreatment
  • Immediate preview of all data manipulations
  • Region selection (global and local)
  • Resampling (thinning, re-calculation by interpolation)
  • Baseline correction (offset, linear trend, rubber band)
  • Smoothing
  • 1st and 2nd derivatives
  • Standardization (maximum, area, SNV, peak)

Spectral Modeling

PEAXACT Desktop
  • 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)

Calibration

Calibration in PEAXACT
  • 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
  • Simple comparison of alternative calibrations
  • Comprehensive reporting for finding the best calibration

Overview of analysis methods

  • Principal Component Analysis (PCA)
  • Peak search / Peak picking
  • Peak integration
  • Peak fitting / deconvolution
  • Component fitting
  • Multivariate Curve Resolution (MCR)
  • Projection to Latent Structures (PLS)
  • Indirect Hard Modeling (IHM)
  • Complemental Hard Modeling (CHM)
  • Hard Modeling Factor Analysis (HMFA)