Structure Elucidator Suite Archives - Page 19 of 20

A Systematic Approach for the Generation and Verification of Structural Hypotheses

Joel Michalski May 1, 2009

In this article we hope to show that the most rational manner by which to create structural hypotheses is actually by the application of an expert system capable of deducing all potential structures consistent with the experimental spectral data and specifically using 2D NMR data.

Computer-Assisted Methods for Molecular Structure Elucidation: Realizing a Spectroscopist’s Dream

Joel Michalski Mar 17, 2009

This article coincides with the 40 year anniversary of the first published works devoted to the creation of algorithms for computer-aided structure elucidation (CASE). The general principles on which CASE methods are based will be reviewed and the present state of the art in this field will be described using, as an example, the expert...

The Application of Empirical Methods of 13C NMR Chemical Shift Prediction as a Filter for Determining Possible Relative Stereochemistry

Joel Michalski Feb 10, 2009

The reliable determination of stereocenters contained within chemical structures usually requires utilization of NMR data, chemical derivatization, molecular modeling, quantum-mechanical (QM) calculations and, if available, X-ray analysis. In this article, we show that the number of stereoisomers which need to be thoroughly verified, can be significantly reduced by the application of NMR chemical shift calculation...

Putting Past Elucidations to Work for the Future of Antibacterial Research

Sherry Myles Aug 12, 2008

In the search for novel antibacterials, Sequoia Science acquires spectral processing and databasing software that leverages previous research to speed up the discovery process. St. Louis, MO (August 12, 2008)— Sequoia Sciences, Inc., recently purchased and implemented powerful software from ACD/Labs that will allow them to more easily elucidate chemical structures as well as to...

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

Joel Michalski Jul 8, 2008

The involvement of several scientists in the development of Computer-Aided Structure Elucidation (CASE) methods has resulted into the development of a series of expert systems based on 2D NMR data utilization. R. Dunkel has also developed a series of software algorithms and applications that claim to elucidate chemical structures on the spectrometer. Dunkel, in collaboration...

Performance Validation of Neural Network Based 13C NMR Prediction Using a Publicly Available Data Source

Joel Michalski Feb 23, 2008

The validation of the performance of a neural network based 13C NMR prediction algorithm using a test set available from an open source publicly available database, NMRShiftDB, is described. Since similar work has been reported online for another algorithm we compared the results with the errors determined using Robien’s CNMR Neural Network Predictor using the...

Structure Elucidation an Important Key to National Research Council’s Goal of a Healthier, Wealthier South Africa

Sherry Myles Feb 13, 2008

CSIR acquires structure elucidation software that will allow streamlining of a critical task in chemical and biological discovery, plant biotechnologies and more Toronto, ON, Canada (February 13, 2008)—The Council for Scientific and Industrial Research (CSIR) in South Africa carries out research into drug and therapeutic discovery, the development of green technologies, and plant biotechnology using...

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.

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