Peer reviewed
Direct linkERIC Number: EJ1275782
Record Type: Journal
Publication Date: 2020
Pages: 12
Abstractor: As Provided
ISBN: N/A
ISSN: ISSN-0009-2479
EISSN: N/A
Available Date: N/A
Programmatic Compilation of Chemical Data and Literature from PubChem® using MATLAB®
Scalfani, Vincent F.; Ralph, Serena C.; Al Alshaikh, Ali; Bara, Jason E.
Chemical Engineering Education, v54 n4 p230-241 Fall 2020
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.
Descriptors: Chemical Engineering, Engineering Education, Computer Software, Teaching Methods, Programming Languages, Scripts, Bibliometrics, Chemistry, Data Analysis, Scientific Research, Databases, Search Strategies
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/
Publication Type: Journal Articles; Reports - Research
Education Level: N/A
Audience: N/A
Language: English
Sponsor: National Science Foundation (NSF)
Authoring Institution: N/A
Grant or Contract Numbers: 1605411
Author Affiliations: N/A
