Structure Identification & Verification Archives - Page 22 of 22

More on Indirect Covariance

Ryan Sasaki Jan 22, 2008

Gary Martin has added a comment to an earlier post I wrote on Indirect Covariance and was kind enough to post an updated publication list on this topic. I have simply copy and pasted his comments in this post to provide more exposure to his list: Ryan, it has been a while since you updated...

Truths and Myths of ACD/Structure Elucidator

Ryan Sasaki Sep 25, 2007

I have returned from SMASH after an enjoyable week in Chamonix. What a truly beautiful place. It was great to be in that atmosphere with many nice people from all over the world. I also must applaud the organizing committee for doing another wonderful job of coordination. I already find myself looking forward to next...

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

Joel Michalski Mar 27, 2007

In this work we suggest a new approach that we term Fuzzy Structure Generation. This allows the solution of structural problems whose 2D NMR data contain an unknown number of nonstandard correlations having different and unknown lengths. We conclude that Fuzzy Structure Generation is efficient, and there is no real alternative at present in terms...

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

Joel Michalski Mar 23, 2004

A strategy to utilize molecular fragments has been developed and optimized based on specific challenging examples. Experience gained by solving more than 150 structure elucidation problems from a variety of literature sources is also reviewed in this work.

Automated Structure Elucidation—the Benefits of a Symbiotic Relationship between the Spectroscopist and the Expert System

Joel Michalski Dec 1, 2003

Characteristic features of a new expert system StrucEluc are described. We review here the results of challenging this system with over 100 structure elucidation problems where the 2D NMR peak tables presented in original journal publications provided the input data.

Computer-assisted structure elucidation of natural products with limited 2D NMR data: application of the StrucEluc system

Joel Michalski Mar 31, 2003

This paper considers the strategy of the StrucEluc expert system application for structure elucidation of new natural products when there is a lack of connectivity information that is characteristic of proton-deficient molecules. It is shown that in this case, a database search for fragments using a 13C NMR spectrum as input allows an investigator to...

Application of a New Expert System for the Structure Elucidation of Natural Products from their 1D and 2D NMR Data

Joel Michalski May 1, 2002

Described herein are applications of the latest version of the StrucEluc expert software system, enhanced to use 2D NMR data, to the structure elucidation of 60 recently isolated natural products.

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

Joel Michalski Apr 1, 2001

A software program for the automated structure elucidation of complex organic molecules using an expert system and utilizing 2D homo- and heteronuclear correlation 1H, 13C and 15N NMR spectroscopy is described. The methodology is illustrated on the basis of the automated structure determination of strychnine and some other examples.

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

Joel Michalski Oct 1, 1999

This article concerns a new expert system for elucidating structures of organic compounds from their spectra, where two principally different molecular generators are used.

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