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Computer-Assisted Molecular Structure Construction for coal-derived compounds

Oka, Mitsuo and Chang, Hsueh-Chia and Gavalas, George R. (1977) Computer-Assisted Molecular Structure Construction for coal-derived compounds. Fuel, 56 (1). pp. 3-8. ISSN 0016-2361 . https://resolver.caltech.edu/CaltechAUTHORS:20151105-083250247

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Abstract

A new technique, Computer-Assisted Molecular Structure Construction (CAMSC), has been developed for the structural elucidation of coal-derived compounds. It utilizes elemental analysis, n.m.r. spectra and molecular weight data to determine the allowable combinations of functional groups constituting the structure. CAMSC is applied to four cases of experimental data from the literature. The results compare well with those obtained by other methods and in some cases provide additional information.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1016/0016-2361(77)90033-3DOIArticle
http://www.sciencedirect.com/science/article/pii/0016236177900333PublisherArticle
ORCID:
AuthorORCID
Gavalas, George R.0000-0003-1468-6835
Additional Information:© 1977 Published by Elsevier Ltd. Received 20 July 1976. This research was supported by the National Science Foundation under Grant No. AER 74-12161.
Funders:
Funding AgencyGrant Number
NSFAER 74-12161
Issue or Number:1
Record Number:CaltechAUTHORS:20151105-083250247
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20151105-083250247
Official Citation:Mitsuo Oka, Chang Hsueh-Chia, George R. Gavalas, Computer-assisted molecular structure construction for coal-derived compounds, Fuel, Volume 56, Issue 1, January 1977, Pages 3-8, ISSN 0016-2361, http://dx.doi.org/10.1016/0016-2361(77)90033-3. (http://www.sciencedirect.com/science/article/pii/0016236177900333)
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:61877
Collection:CaltechAUTHORS
Deposited By: Ruth Sustaita
Deposited On:06 Nov 2015 20:19
Last Modified:03 Oct 2019 09:12

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