Skip To Content

Resources Library

Article

Synergistic Combination of CASE Algorithms and DFT Chemical Shift Predictions: A Powerful Approach for Structure Elucidation, Verification, and Revision

Here, we demonstrate that the combination of CASE and DFT methods for NMR chemical shift prediction allows the determination of the correct structure even in difficult situations.
Article

Structure Revision of Asperjinone Using Computer-Assisted Structure Elucidation Methods

The elucidated structure of asperjinone, a natural product isolated from thermophilic Aspergillus terreus, was revised using the expert system Structure…
Article

Computer-assisted Structure Verification and Elucidation Tools In NMR-Based Structure Elucidation

The involvement of several scientists in the development of Computer-Aided Structure Elucidation (CASE) methods has resulted into the development of…
Article

Fuzzy Structure Generation: A New Efficient Tool for Computer-Aided Structure Elucidation (CASE)

In this work we suggest a new approach that we term Fuzzy Structure Generation. This allows the solution of structural…
Article

Structure Elucidator: A Versatile Expert System for Molecular Structure Elucidation from 1D and 2D NMR Data and Molecular Fragments

A strategy to utilize molecular fragments has been developed and optimized based on specific challenging examples. Experience gained by solving…
Article

Towards unbiased and more versatile NMR-based structure elucidation: A powerful combination of CASE algorithms and DFT calculations

Computer-assisted structure elucidation (CASE) is composed of two steps: (a) generation of all possible structural isomers for a given molecular…
Article

A new approach to computer-aided molecular structure elucidation: the expert system Structure Elucidator

This article concerns a new expert system for elucidating structures of organic compounds from their spectra, where two principally different…
Article

The fundamentals behind solving for unknown molecular structures using computer-assisted structure elucidation: a free software package at the undergraduate and graduate levels

The successful elucidation of an unknown compound’s molecular structure often requires an analyst with profound knowledge and experience of advanced…