New Release upcoming

Category: Versions

New Versions of PERCH's NMR Prediction and Automated Consistency Analysis (ACA) upcoming

 

September 7, 2012

Significant New Features:

1. Complete NMR shift and coupling assignments for 1H, HSQC and now also for 13C spectra in semi- and full automation
2. Consistency of the extracted NMR-parameters with a given structure evaluated now also using 13C information
3. New GUI now also including interactive assignments of the 13C spectrum
4. 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
5. Completely new J-prediction model based on carefully analyzed experimental data which also includes hetero-couplings for 13C
6. Output of chemical shifts and couplings in customizable journal formats
7. Now supports arbitrary number of fully concurrent instances from one single installation

Significant Improvements:

1. New prediction models for chemical shifts and couplings
2. Faster prediction through accelerated molecular mechanics for conformational analysis
3. Improved support of multicore processors
4. Reporting feature improved to enhance clarity and readability of reports
5. Improved JCAMP-DX support
6. Enhanced solvent support
7. Improved tolerance for reference problems between HSQC and 1H as well as 13C spectra

Release Status:

1. Last release candidates under testing at customer sites
 2. Scheduled release end of October