Products Analytical Laboratory Solving Complex Spectroscopy Tasks Structure Elucidator What's New

Now user can modify spectral data at any stage of Structure Elucidation process.
Now the program allows the option of including or excluding main Elucidation stages from the Elucidation process
New feature: check any structure by all available spectral data has been added as an option. As a result of this procedure, the program generates a report which includes detailed information about the spectral data and the corresponding structure.
Now the user can view all new generated molecules or fragments during the generation process.
New feature: Auto create BadList and GoodList has been added. This tool allows the user to obtain main information about the distribution of main "functional groups" in Found Fragments and automatically creates a BadList and a GoodList on the basis of this information.
Structure Elucidation Protocol and History were added to program. The Protocol describes the main stages of Structure Elucidation process, the History displays the main user's actions.

Now you can calculate the ¹³C chemical shifts of generated molecules after generation and sort generated molecules by correspondence between experimental and calculated spectra.
Importing spectral data from SpecManager is very user-friendly. You can transfer NMR data (¹H and ¹³C), mass data and structural fragments with assignment, using release 4.0 of SpecManager and Structure Elucidator. Now you can work with an experimental spectrum (change peak peaking, integration etc.) and view the result of importing spectral data to Structure Elucidator simultaneously in one screen.
Both automatic and manual assignment of structure to CNMR spectrum is permitted. ACD/Structure Elucidator uses this assignment information in the structure determination process.
You can input BadList or GoodList structures with atoms descriptions (list of possible or forbidden elements) drawn using ChemSketch "Query Atom" buttons. Also you can input structures with free valences and structures with "any" atom descriptions (list of possible or forbidden elements) as User Fragments.
Automatic calculation and display of the HNMR Spectrum for resultant molecule using ACD/HNMR.

Molecular Formulae Generator - generates all possible molecular formulae from given molecular weight and checks them in accordance with the available spectral data (NMR ¹H and ¹³C chemical shifts and integrals, IR spectrum functional group signals and mass spectrum molecular ion isotope pattern).
New algorithm of Automated Formation of Generation Sets - automatically creates set(s) of "large" structural descriptors (fragments having no common atoms) from fragments found in database for the Classic Generator. Generation sets are created on the basis of NMR ¹³C spectral data. This feature reduces the Classic Generator working time. User can also manually create Generation Set(s) from the found or drawn structures.
Creation and modification of "good" and "bad" structural fragments lists. BadList and GoodList can be used both for the process of structure determination and for filtering generated structures. User can also manually specify structural fragments for structure generators.
When structures are created by the Classic Generator, they can be verified in accordance with the user-defined spectral data. This feature considerably decreases the Classic Generator working time and reduces the required disk space.
The Standard Generator now works 3 times faster.
New Generation Settings dialog allows adjustments of both structure generators to fully meet user's requirements.

This page was last updated 01 November 2007