Citations to chemical databases in scholarly articles: to cite or not to cite?

Publication Date26 September 2019
AuthorRobert Tomaszewski
SubjectLibrary & information science,Records management & preservation,Document management,Classification & cataloguing,Information behaviour & retrieval,Collection building & management,Scholarly communications/publishing,Information & knowledge management,Information management & governance,Information management,Information & communications technology,Internet
Citations to chemical databases
in scholarly articles: to cite or
not to cite?
Robert Tomaszewski
California State University, Fullerton, California, USA
Purpose Chemical databases have had a significant impact on the way scientists search for and use
information. The purpose of this paper is to spark informed discussion and fuel debate on the issue of
citations to chemical databases.
Design/methodology/approach A citation analysis to four major chemical databases was undertaken to
examine resource coverage and impact in the scientific literature. Two commercial databases (SciFinder and
Reaxys) and two public databases (PubChem and ChemSpider) were analyzed using the Cited Reference
Searchin the Science Citation Index Expanded from the Web of Science (WoS) database. Citations to these
databases between 2000 and 2016 (inclusive) were evaluated by document types and publication growth
curves. A review of the distribution trends of chemical databases in peer-reviewed articles was conducted
through a citation count analysis by country, organization, journal and WoS category.
Findings In total, 862 scholarly articles containing a citation to one or more of the four databases were
identified as only steadily increasing since 2000. The study determined that authors at academic institutions
worldwide reference chemical databases in high-impact journals from notable publishers and mainly in the
field of chemistry.
Originality/value The research is a first attempt to evaluate the practice of citation to major chemical
databases in the scientific literature. This paper proposes that citing chemical databases gives merit and
recognition to the resources as well as credibility and validity to the scholarly communication process and
also further discusses recommendations for citing and referencing databases.
Keywords Citation analysis, Bibliometrics, Database citation, Chemical databases, Chemistry,
Scholarly communication, SciFinder, Reaxys, PubChem, ChemSpider
Paper type Research paper
Source citation is fundamental to scholarly work and an essential part of research (Smith,
1981). Citing indicates intellectually honest research. To this end, few peer-reviewed articles
in the literature contain no references. Cronin (1984) has pointed out that:
Metaphorically speaking, citations are frozen footprints on the landscape of scholarly achievement;
footprints which bear witness to the passage of ideas. From footprints it is possible to deduce
direction; from the configuration and depth of the imprints it should be possible to construct a
picture of those who have passed by, whilst the distribution and variety furnish clues as to whether
the advance was orderly and purposive. So it is with citations in respect of the growth and
development of scientific knowledge; they give substantive expression to the process of innovation,
and, if properly marshalled, can provide the researcher with an analytical tool of seductive power
and versatility (p. 25).
Citations not only give credit to existing work, but also play a critical role in avoiding
plagiarism. Citing sources in review papers provides supportive evidence that the author
has thoroughly reviewed the research topic. If the author is doing original research, these
citations have a different function to support and justify the current research undertaking
and to show what has and has not been published.
The argument can be made that scientists are not researching if they are not using
chemical databases. Chemical databases are the backbone resources from which the field
of chemoinformatics has emerged (Engel, 2006; Engel and Gasteiger, 2018; Gasteiger, 2016).
Journal of Documentation
Vol. 75 No. 6, 2019
pp. 1317-1332
© Emerald PublishingLimited
DOI 10.1108/JD-12-2018-0214
Received 23 December 2018
Revised 22 April 2019
Accepted 22 April 2019
The current issue and full text archive of this journal is available on Emerald Insight at:
Citations to
To this regard, the integration of chemistry and computer science has made possible the
analysis of large data sets, such as chemical structures, reactions and property data. The
majority of chemical databases can be classified into three major categories: literature/
patent, substance/reaction and property/spectra. Many chemical resources contain
information from a combination of two or all three of these categories. The uniqueness of
chemical databases lies in their searching capabilities, which, in addition to simple keyword
searches, also include other search options for physical, chemical, and biological data as well
as substance and reaction searching. Further, Chemical databases also allow for predicting
physical property data and spectra using chemical structures. Other options for analyzing,
refining, and comparing substances and reactions are also available. Substance comparison
through databases can be a valuable tool for determining structureproperty or structure
activity relationships with drug design (Tomaszewski, 2019).
Chemical databases influence how scientists access and use information in research (Allen,
1998; Cooke and Schofield, 2001; Engel, 2006; Gasteiger, 2016; Williams, 2008; Williamset al., 2009;
Zibareva, 2012). Chemists, for instance, rely on specific authoritative online resources as tools for
finding quality substance data and reaction chemistry. In particular, chemistsuse of chemical
databases range from finding physical, chemical, toxicity, structural, biological (bioactivity and
target affinity) property data and spectra to searching for synthetic organic or inorganic reactions.
Consequently, chemical databases are crucial to the research process, especially in areas such as
drug discovery, pharmaceuticals, medicinal chemistry, biochemistry, chemical biology and
synthetic chemistry. The importance of chemical structures for information retrieval and scientific
communication distinguishes chemistry from other disciplines (Schofield, 1999).
Because scientific information is readily available and searchable from many
commercial, open-access, and freely available resources and websites, the researcher must
decide where to look in order to make sure the information is valid, reliable and accurate.
That the initial point of access for topic-, property-, substance- and reaction-related
information is retrieval from chemical databases makes a citation to the original resource all
the more important and ethically correct. Citing and referencing authoritative databases
adds merit and appreciation to the resource and simultaneously gives credibility and
validity to the scholarly communication process.
The specific functions and core elements of a citation
Authors cite for many reasons. Pioneering work by Garfield (1965) identified 15 specific
functions of citations, many of which can be linked to supporting resource citation, such as
giving credit for related work; providing background reading; alerting to forthcoming
work; identifying methodology, equipment, and so on; substantiating claims and
authenticating data and classes of fact, such as physical constants; and identifying
original publications in which an idea or concept was discussed(p. 189). Bornmann and
Hans-Dieter (2008, p. 45) reviewed studies dealing with the citing behavior of scientists
and determined that, in addition to intellectual and cognitive influences,there are other
non-scientificfactors that may be attributed to citing.
The core elements of a citation depends on the journal formatting guidelines and style
requirements. For the most part, an article citation contains the author(s), article title, journal
name, volume, issue, date, and page numbers. A citations main objective is to provide the
reader with enough information to find and retrieve the item. In the context of document types
such as articles, monographs, and websites, the citation format is generally well understood.
However, citing items such as databases, data sets, supporting information, technical reports,
and other more complex sources can be a challenge in that citation guidelines are still somewhat
vague and evolving. A dilemma for the scholar or researcher is to decide whether a document
type or resource should be cited. Likewise, the journals editor, editorial board, and publisher
need to decide and outline the citation style requirements in their guidelines for authors.

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