19.09.2013 00:00
New Release
Category: VersionsNew Versions of PERCH's NMR Prediction and Automated Consistency Analysis (ACA) released
Significant New Features:
- Complete NMR shift and coupling assignments for 1H, HSQC and now also for 13C spectra in semi- and full automation
- Consistency of the extracted NMR-parameters with a given structure evaluated now also using 13C information
- New GUI now also including interactive assignments of the 13C spectrum
- Possibility to train prediction models for chemical shifts (1H, 13C) AND J-couplings using customer data completely in house without revealing data to PERCH or any other third party
- Completely new J-prediction model based on carefully analyzed experimental data which also includes hetero-couplings for 13C
- Output of chemical shifts and couplings in customizable journal formats
- Now supports arbitrary number of fully concurrent instances from one single installation
Significant Improvements:
- New prediction models for 1H & 13C chemical shifts and couplings
- Faster prediction through accelerated molecular mechanics for conformational analysis
- Improved support of multicore processors
- Reporting feature improved to enhance clarity and readability of reports
- Improved JCAMP-DX support
- Enhanced solvent support
- Improved tolerance for reference problems between HSQC and 1H as well as 13C spectra