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Peer-Reviewed Articles

CASE: Current and Future Perspectives

CASE is a powerful approach for elucidating complex chemical structures. In this article, Mikhail Elyashberg and Dimitris Argyropoulos discuss the…
Peer-Reviewed Articles

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…
Peer-Reviewed Articles

Towards unbiased and more versatile NMR-based structure elucidation

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

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…
Peer-Reviewed Articles

Computer-assisted Structure Verification and Elucidation Tools In NMR-Based Structure Elucidation. (REVIEW)

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

An expert system for automated structure elucidation utilizing 1H-1H, 13C-1H and 15N-1H 2D NMR correlations

A software program for the automated structure elucidation of complex organic molecules using an expert system and utilizing 2D homo-…
Peer-Reviewed Articles

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…
Peer-Reviewed Articles

Computer Assisted Structure Elucidation of Natural Products with Limited Data: Application of the StrucEluc System

This paper considers the strategy of the StrucEluc expert system application for structure elucidation of new natural products when there…