ACD/Structure Elucidator

What's New

Version 5.0 to 6.0

• Elucidator can now extract 1D NMR spectra from a given 2D NMR spectrum. Acquiring ¹³C NMR spectrum is no longer necessary.
• Training system was substantially improved. Now a user can semi-automatically include information about his own structure fragments to structure generation process. This feature can greatly reduce generation time and allow one to solve complex (up to 60 heavy atoms) tasks.
• The ability to calculate the ¹⁵N, ³¹P, and ¹⁹F NMR spectra was added and now provides additional criteria for evaluating the generated structures.
• Similarity Search capabilities were added to Elucidator.
• A new interface to view generated structures with properties as tables was added to program.
• A new interface for adding and reviewing spectral data has been added for user convenience.
• Molecular Connectivity Diagrams (MCDs) now show incorporated fragments in human-recognizable form instead of the abstract rendering used previously.
• Spectral tables were redesigned and are now more convenient. You can resize and move fields, specify the color selection, etc.

Version 4.5 to 5.0

General

• ACD/Structure Elucidator 5.0 can now determine structures on the basis of 2D NMR spectra. A new elucidation algorithm permits structural determination using a combination of short-range (HMQC, HETCOR) and long-range (HMBC, COLOC, COSY, TOCSY) 2D NMR experimental data.

• Calculation of ALL available properties is added to program. Now, after determining the structure based on available spectroscopic information, you can proceed to predict its physicochemical properties (pK_a, logP, solubility, etc.), estimate its macroscopic properties such as density and molar volume, and generate its systematic chemical name.
• Calculation of the HNMR spectrum has been added to ACD/Structure Elucidator 5.0. Now you can calculate HNMR chemical shifts and the correspondence between experimental and calculated chemical shifts directly.
• Automatic assignment of the MS spectrum is now done, once ACD/Structure Elucidator has pinpointed the most likely compound.
• The system training algorithm has been substantially improved. Now you can create structural databases directly in ACD/Structure Elucidator.
• A new interface for the Fragments Database creation allows you to collect and organize information from ACD/CNMR and Structure Elucidator databases. The structures and assigned peaks from the user database in CNMR can assist Structure Elucidator in processing related compounds by forming the "Knowledge Base."
• Import 2D NMR spectral data is an added feature. ACD/Structure Elucidator 5.0 can now import 2D NMR data from ACD/2D NMR, ESP-format files and peak list files.

Algorithms

• A new Structure Generator has been added. Now ACD/Structure Elucidator 5.0 can generate structures using 2D NMR connectivity information and molecular formula.
• An algorithm to transform experimental 2D NMR data into atom-to-atom connectivity information has been added.
• A special algorithm to search for and resolve contradictions in 2D NMR connectivity data has been added. Now ACD/Structure Elucidator 5.0 can find and, in some cases, settle disagreements between 2D NMR data sets.
• A new algorithm for CNMR spectrum assignment has been added. Now ACD/Structure Elucidator 5.0 finds the optimal assignment with the best match factor.

User Interface

• A window for displaying simple (labeled peak only) 2D NMR spectral data has been added.
• You can now view IR and MS spectra in addition to the 1D NMR simple spectrum window.

• A zoom function has been added to 1D and 2D NMR simple spectrum windows.
• Now you can switch between spectra in the 1D and 2D NMR simple spectrum windows.
• Synchronization between experimental and calculated spectra has been added to the 1D NMR simple spectrum window.

• A special view mode has been added, in which the user can view the 2D NMR spectrum, the corresponding axis spectra and predicted connectivity information simultaneously. A row of buttons lets you view connectivity information according to technique, multiplicity, and source.
• Now you can view several spectrum tables at once, using tabs to switch between tables.
• A Properties window has been added to the Table window. This window contains all structure properties (calculated and entered manually).
• Now you can view the chemical shift (¹³C, ¹H and ¹⁵N) as labels added directly to the displayed structure.
• Some edit structure functionality is now available directly in the structure window. Now you can move atoms and bonds, edit atom properties, apply Clean and 3D optimization directly within the structure window, without having to transfer the structure to the ChemSketch window.