Project Details Digital Dissemination of Data Standards: Planning for a new Cheminformatics Color Book

Project No.:
Start Date:
01 July 2017
End Date:


The IUPAC Color Books are recognized worldwide for authoritative guidelines on collecting and reporting chemical data. As IUPAC looks to its second century in a world of digital communication, there is need for a new Color Book to disseminate cheminformatics data standards.

Why the need? Because publication and sharing of digital research data has become an important area of responsibility for researchers in response to funding agency mandates, as a mechanism for greater transparency in scientific research, supporting such functions as critical evaluation of data and re-use in informatics and computation. IUPAC holds many standards for data reporting and developing digital formats for these will be important for assuring IUPAC’s role in digital data exchange. IUPAC’s mission to provide a common language for chemistry will need to incorporate essential tools for unequivocal machine-to-machine communication in addition to that already in place for communication between chemists.

The Subcommittee on Cheminformatics Data Standards (SCDS) was formed in late 2016, charged with reviewing existing digital data standards in chemistry, proposing areas where new standards and recommendations should be developed, and disseminating the results of existing and new standards to the IUPAC Committees and Divisions and to the broader chemistry community. A web-based information resource will be necessary to enable these formats to be integrated into digital workflows across the chemical community.

A clear understanding of the data-related needs across IUPAC and the broader chemistry community is critical in developing the best approach to producing the Cheminformatics Color Book. To ensure that all stakeholders’ needs are taken into consideration and that the new Color Book will get the widest adoption, several workshops with the community are proposed. The first face-to-face workshop was held at the recent General Assembly and World Congress in São Paulo. For broadest input on the scope, format, and business model for this new type of resource, further workshops will be held in other chemistry and scientific data venues world-wide.

The insights gained from these workshop discussions will be synthesized into a planning document that describes the content, format, and infrastructure for producing a web-based Color Book for Cheminformatics. This report will serve as the basis for the actual production of the Color Book.


To set the groundwork for the content and format of the digital Cheminformatics Color Book, we originally proposed a face-to-face meeting at the 2017 IUPAC General Assembly and World Congress in São Paulo. This meeting was held in conjunction with the SCDS meeting and included the Project Team, other SCDS subcommittee members, and several interested stakeholders from other Committees and Divisions – ICTNS, CCE, Division III, Division IV, Division V and Division VIII. Existing IUPAC standards were reviewed, including JCAMP-DX, ThermoML, and InChI. This topic was further discussed relative to various Division data projects during the workshop on Critical Evaluation of Data (Project 2016-043-1-500) also held at the General Assembly.

Based on these initial meetings within IUPAC, there is significant interest in digital standards to support data publishing. Further workshops are being convened at other conferences and will accommodate both physical as well as virtual participation. Additional meetings already proposed include sessions at the IUPAC InChI workshop scheduled just prior to the 2017 ACS meeting in Washington DC, USA in August, at the ACS meeting itself, and at the Research Data Alliance Plenary in Montreal, Canada in September 2017. Project team members already involved in these conferences will be leading these sessions and do not require additional funding.

Participation in the International CODATA 2017 Conference in St. Petersburg, Russia is also being pursued with favorable review from CODATA. The conference theme, “Global Challenges and Data-Driven Science,” will attract representatives from the other Scientific Unions as well as global representation from the research data community. It is an excellent opportunity to showcase IUPAC’s essential role in supporting chemistry data exchange and to garner broad international input on requirements for digital standards.



Sep 2017 update – Once the face-to-face meetings have been completed, a summary report will be drafted and circulated to all IUPAC Divisions and Committees for comment, accompanied by a webinar for presenting the ideas and encouraging comments and suggestions. As part of this discussion, the Project Team will review production options for a web-based digital Cheminformatics Color Book. The online publication could consist of a variety of content types, including machine-readable data format specifications, DTDs and Schema, and software prototypes, in addition to a human-readable discussion of the recommendations. A primary area of focus will be on the process for developing standards that are sustainable, extensible, maintainable, adaptable to new needs, and continue to be operational as technology evolves. In addition to the content, the goal is to develop a mechanism of producing this digital Color Book that would be applicable to the other IUPAC Color Books as well.

At the end of 2017, a final report will be issued on a detailed plan to produce a Cheminformatics Color Book, including proposed coverage and a framework for the online version. The specific sections of the report include:

• A white paper regarding technical and business feasibility of formulating a digital Cheminformatics Color Book
• General Outline of the proposed content for a Cheminformatics Color Book
• Proposal of the capabilities of a digital web model for the Cheminformatics Color Book, and consideration of how the model could apply to the other IUPAC Color Books
• A detailed project plan for implementation of the Cheminformatics Color Book.

Page last updated 25 Sep 2017