Indiana University Libraries, Bloomington, Indiana

Chemistry/Cheminformatics Postdoctoral Data Curation Fellowship

Summary
A postdoctoral fellowship is available for the development of data curation and analysis services to enhance federally-supported research being undertaken with Professor Amar Flood on synthetic and physical organic chemistry and supramolecular chemistry. The fellow will be embedded in the laboratory and take an active role in the research mission of multiple projects with co-authorship on multiple publications expected. The fellow will also help develop data infrastructure for practicing chemists and chemistry-related disciplines at Indiana University under co-supervision by IU Libraries Head of Sciences.

Description
A postdoctoral fellowship is available for the development of data curation and analysis services to enhance federally-supported research in organic and supramolecular chemistry undertaken in the Department of Chemistry with Prof. Amar Flood. The fellowship is supported by Indiana University Libraries, and the Council on Library and Information Resources (CLIR) through a grant from the Alfred P Sloan Foundation, and involves partners in University Information Technology Services, the Pervasive Technology Institute. The Postdoctoral Fellow in Data Curation will be co-advised by Professor Amar Flood and the IU Libraries Head of Sciences.

The ideal candidate will possess a proven track record in the chemical sciences and a strong proven ability for communicating science information needs, particularly between practicing chemists and practicing librarians, their administrators, and cyberinfrastructure experts. The fellow will embed themselves in a dynamic chemistry laboratory community to learn their science and assess their data management needs in order to communicate those needs to the Libraries and collaboratively develop data curation and data publishing solutions relevant to the mission of the research library to preserve research data for access and use/re-use for the long term.

According to the chemistry knowledge of the Fellow, they will be placed with Professor Amar Flood at the outset and then extending engagement with other labs (1-2 more) related to synthetic and physical organic chemistry and supramolecular chemistry after 6 months. The Fellow will be expected to understand the research landscape(s) at Indiana University to be proficient in finding, utilizing, and analyzing data, thereby lightly participating in the labs’ research projects. Co-authorship on scientific publications is expected.

The fellow will work with Professor Amar Flood (Waterman Fellow and Jackson Fellow, http://www.indiana.edu/~floodweb/) on the data curation related to synthetic and physical organic chemistry and supramolecular chemistry in research supported by the National Science Foundation (NSF), Department of Energy (DOE), and industry partners. The focus is on anion recognition, e.g., phosphate and chloride, using macrocyclic receptors (see: Nature Chemistry, 2013, 5, 704). The initial types of data that will need to be managed involve NMR and UVVis spectra from experimental titrations (Figure 4 and Figures S31 to S47 of the article are representative). These data sit at the start of a pipeline leading, in the short term, to high-throughput analysis of binding and, over the long term, to machine learning of molecular recognition. As a coworker on the analysis of binding, co-authorship on multiple publications is expected. Other related data management needs include electronic storage of lab notebooks, chemical reaction inventories, and computational chemistry, i.e., synthetic and physical organic chemistry.

The Fellow will also assist in building awareness of and educating Indiana University’s chemical research communities in current best practices in data preservation and management planning, including automation, documentation and metadata standards. The Fellow will make a significant contribution toward the development of data management services through a range of activities. Primary efforts will be tailored for use in the projects with Professor Flood and other faculty involved in synthetic and physical organic chemistry and supramolecular chemistry. These activities data curation efforts will include the following:

  • participate in an environmental scan of chemical research data service needs, initially with Professor Flood, and then with other chemistry labs on the Bloomington campus;
  • serve as a liaison to the IU Libraries’ data repository, collaborating with service managers and software developers to design workflows and modify tools that support data publishing and preservation needs in the Chemistry department;
  • investigate the intellectual property issues particular to the chemical sciences in concert with the IU IP policy in order to prepare research data for curation and preservation;
  • share research experience and expertise with the Libraries’ departmental liaisons and scholarly communications department; and
  • work collaboratively with IU Libraries staff to develop data management outreach and training strategies and within the first year lead a purposeful educational program that may be applied to both chemistry and other physical sciences departments for faculty and administrators.

The Fellow will work with faculty and staff in allied units across the Bloomington campus of Indiana University, including the Department of Chemistry, and chemistry-aligned Departments, Divisions and Centers, the School of Informatics, Computing, & Engineering, and the Pervasive Technology Institute — in particular the Science Gateways Research Center and UITS-Research Technologies. All partners in this fellowship program will offer experiences to build professional development in data curation. Funding will also be provided for specific training or conference attendance.

Required Skills

  • Ph.D. in chemistry, or chemical informatics, or other related scientific discipline
  • Proven ability to translate complex disciplinary concepts and methods into language legible to those outside the domain, e.g., delivering talks to broad audiences, participation in multidisciplinary research projects that span from chemistry to outside fields
  • Use of quantitative and qualitative methods of data analysis, e.g., fitting software (Origin or proprietary specialized software)
  • Experience collecting, analyzing, and presenting data, e.g., using Origin
  • Experience at managing data flow from origin to database, e.g., Cambridge Structure Database (CSD)
  • Experience with maintaining databases of chemical data, e.g., Chemfinder
  • Experience with chemistry data standards, data mining, data storage solutions, retrieval, analysis, and visualization, e.g., Cambridge structure database (CSD)
  • Use of distributed supercomputing and cyberinfrastructure systems, e.g., computational chemistry

Required Soft Skills

  • Self-motivated with the ability to set and attain goals effectively and the flexibility to adapt to change
  • Experience collaborating outside of the discipline to educate and deliver services to non-scientists
  • Excellent written and oral communication skills, particularly science communication and outreach skills to experts, citizens, and the general campus community

Desired Skills

  • Experience with Cheminformatics Toolkits, such as RDKit and Pipeline Pilot; SQL and Python within a Linux environment; R
  • Experience contributing to educational efforts (blog posts, citizen science projects) targeting communities without science backgrounds
  • A good understanding of data management practices in chemistry and biochemistry
  • Project management skills
  • Familiarity with metadata standards, including RDF and XML
  • Work with large datasets
  • Experience with Fedora/Samvera repository technologies

Salary and Benefits

This is a full-time, 24-month, academic professional position with a salary of $60,000 plus excellent benefits.

Long-term Career Prospects

Following good practices, an Individual Development Plan (IDP) will be developed with the fellow and the advisors to ensure progress along on a pathway to professional and vocational success. The fellow will have the option to direct their advancement along any lines reasonably expected for the position. These include but are not limited to: academics, industry, libraries, and data science. IU Library is committed to exploring faculty status for data curation positions in the near future, thereby growing its library faculty expertise.

Environment

Indiana University is a comprehensive research university located in Bloomington, Indiana. Founded in 1820, Indiana University has grown from a small state seminary into the flagship campus of a great public university with over 43,000 students and almost 3,000 faculty. Innovation, creativity, and academic freedom are hallmarks of IU Bloomington and its world-class contributions in research, cyberinfrastructure, and the sciences. The campus covers over 1,800 wooded acres and is distinctive for both its park-like beauty and an architectural heritage inspired by local craftsmanship in limestone.

The Department of Chemistry is a nationally ranked program with 36 research active faculty, 220 graduate students and 25 postdocs representing all the branches of chemistry (analytical, chemical biology, inorganic, materials, organic, and physical). Its faculty are members of national academies, journal editors, and enjoy extensive federal support for research. The Department boasts state-of-the-art facilities and centers directed by research scientists to help accelerate research discoveries.

The Indiana University Libraries are a member of the Association of Research Libraries and the Big Ten Academic Alliance, with a collection of approximately 7.8 million volumes in our collections. A national leader in digital libraries and data curation and a founding member of the HathiTrust Digital Library, the HathiTrust Research Center, and the Digital Preservation Network (DPN) the IU Libraries were named an Association of College and Research Libraries excellence in academic libraries award winner in 2010.