Software makes it possible to quickly and easily transform experimental spectra of unknown compounds into plausible chemical structures fit for expert evaluation
Advanced Chemistry Development, (ACD/Labs) announces the version 8.0 release of Structure Elucidator which, through a significantly enhanced user interface, makes it possible to quickly and easily transform experimental spectra of unknown compounds into plausible chemical structures fit for expert evaluation.
Structure Elucidator is built on the combined strength of ACD/Labs's NMR prediction and spectral data processing software.
Utilising three unique algorithms for subspectral searching, structure generation, and filtration by spectral data, Structure Elucidator helps analysts determine the chemical structures for unknown compounds using a molecular formula and a set of 2D NMR spectra or a 13C NMR spectrum.
Other available sources of experimental data input, including 1H NMR, MS, IR, and information from elemental analysis, can be incorporated into the elucidation process to speed up structural identification.
Structure Elucidator is fully integrated with SpecManager, ACD/Labs's analytical data processing and database management software package, to allow smooth and automatic importing of spectral data into the Elucidator.
New to version 8.0 is the ability to import structural data from SpecManager directly through the Elucidation Wizard.
This includes multiplet information, peaks from IR spectra, and both partial and complete spectral assignments.
Version 8.0 also makes it possible to transfer an assignment between two spectra, from a 1D spectrum to a 2D spectrum or vice versa, thus reducing the tedium of having to perform assignments on multiple spectra for the same structure.
A further enhancement to the Elucidation Wizard in Structure Elucidator version 8.0 is easier navigation through the elucidation process with step-by-step assistance. Also adding to the time-saving functionality of version 8.0 is the opportunity to use multiplicity-edited HSQC spectra thereby reducing the amount of time spent acquiring spectra for elucidation by making it possible to avoid direct carbon detection experiments.
Brent Lefebvre, NMR product manager for ACD/Labs, comments: "In our testing of Structure Elucidator 7.0 through the Elucidation Challenge on our website, we were able to obtain the correct structure in 100% of the challenges. "This meant that there was now time to focus development resources on making the process of using the software more user friendly.
"Version 8.0 embodies this philosophy, with many new features showcasing this development priority.
"I know that users will particularly appreciate the improved Elucidation Wizard."
