Features

NEW: PERCH's Automated Consistency Analysis


PROCESSING

  • Data import (20 different formats), FFT (interactive windowing), automatic peak-picking, peak-top interpolation, line-shape analysis, effective Fourier/polynomial baseline correction with up to 200 terms, automatic line-width/noise estimation, manual and automatic integration, packing & smoothing procedures,


QUANTIFICATION

  • Deconvolution with total-line-shape fitting, versatile constraint features and a mode for Monte Carlo analysis (for testing the ambiguity of the solution),


4D-STRUCTURE EDITOR

  • Drawing, importing/exporting, appending, visualizing 3D-structures, templates, "elastic model" editing,


MOLECULAR MODELING

  • Geometry optimization, molecular dynamics, conformational space analysis,


ADVANCED PROTON NMR PREDICTION

  • Chemical shift & coupling prediction based on the 3D molecular structure including conformational space analysis and solvent effects,

SPECTRAL ANALYSIS

  • Graphical spectral parameter editor, PERCHit iterator, simulation of spin-systems containing up to 500 spin-particles, several iterative modes, including the traditional LAOCOON-type, peak-top-fitting for accurate analysis in presence of line-overlap, a very fast integral transform analysis and a total-line-shape mode,

OUTPUT/PRINTING

  • On all Windows printers and Copy/Paste as metafile to other Windows applications.
TYPO3 Templates
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