webchem: An R Package to Retrieve Chemical Information from the Web

Autor: Eduard Szöcs, Tamás Stirling, Eric R. Scott, Andreas Scharmüller, Ralf B. Schäfer
Jazyk: angličtina
Rok vydání: 2020
Předmět:
Zdroj: Journal of Statistical Software, Vol 93, Iss 1, Pp 1-17 (2020)
Druh dokumentu: article
ISSN: 1548-7660
DOI: 10.18637/jss.v093.i13
Popis: A wide range of chemical information is freely available online, including identifiers, experimental and predicted chemical properties. However, these data are scattered over various data sources and not easily accessible to researchers. Manual searching and downloading of such data is time-consuming and error-prone. We developed the open-source R package webchem that allows users to automatically query chemical data from currently 14 web sources. These cover a broad spectrum of information. The data are automatically imported into an R object and can directly be used in subsequent analyses. webchem enables easy, structured and reproducible data retrieval and usage from publicly available web sources. In addition, it facilitates data cleaning, identification and reporting of substances. Consequently, it reduces the time researchers need to spend on chemical data compilation.
Databáze: Directory of Open Access Journals