• Programmatic Compilation of Ch...

Treffer: Programmatic Compilation of Chemical Data and Literature from PubChem® using MATLAB®

Title:
Programmatic Compilation of Chemical Data and Literature from PubChem® using MATLAB®
Language:
English
Authors:
Scalfani, Vincent F., Ralph, Serena C., Al Alshaikh, Ali, Bara, Jason E.
Source:
Chemical Engineering Education. Fall 2020 54(4):230-241.
Availability:
Chemical Engineering Education, Chemical Engineering Division of ASEE. 675 Wolf Ledges Parkway Suite 2459, Akron, OH 44309. Tel: 352-392-0861; Fax: 352-392-0861; e-mail: cee@che.ufl.edu; Web site: http://journals.fcla.edu/cee/
Peer Reviewed:
Y
Page Count:
12
Publication Date:
2020
Sponsoring Agency:
National Science Foundation (NSF)
Contract Number:
1605411
Document Type:
Fachzeitschrift Journal Articles<br />Reports - Research
Descriptors:
Chemical Engineering, Engineering Education, Computer Software, Teaching Methods, Programming Languages, Scripts, Bibliometrics, Chemistry, Data Analysis, Scientific Research, Databases, Search Strategies
DOI:
10.18260/2-1-370.660-115508
ISSN:
0009-2479
Entry Date:
2020
Accession Number:
EJ1275782
Database:
ERIC

Weitere Informationen

MATLAB live scripts are useful for reproducible programmatic compilation of chemical data and literature. In this article, we use a combination of the PubChem PUG REST Application Programming Interface (API), Structured Data Query (SDQ) agent, and text extraction with MATLAB live scripts that allow programmatic PubChem similarity searching, SMARTS substructure queries, literature searching, compound-based bibliometric data compiling, and SDfile data extraction. All MATLAB live scripts are openly available and adaptable with minimal modification to the script code. We discuss how these live scripts can increase scientific reproducibility and be integrated into chemistry and chemical engineering education.

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