SPEC TRa

The Use of Computers and the Internet in Chemistry Research

Attitudes and Customs: Questionnaire

All responses will be treated in strict confidence and the anonymous results will published in the JISC report at the end of the project.

Please return completed to:

Department of Chemistry Library, University of Cambridge, Lensfield Road, Cambridge CB2 1EW Or e-mail it to: apt24@cam.ac.uk

SPECTRa : A Digital Repository for the Chemical Community

http://www.lib.cam.ac.uk/spectra

SPECTRa: Submission, Preservation and Exposure of Chemistry Teaching and Research Data
SPECTRa is an eighteen month project, run jointly between The University of Cambridge (lead) and Imperial College London, which will develop a set of customized software tools to enable chemists to routinely deposit experimental data, much of which is currently lost, in Open Access digital repositories.

Why are DIGITAL REPOSITORIES important? An increasing proportion of an academic institution's output is being created in digital format - reports and publications, scientific data sets, multimedia objects - and digital repositories are seen as part of the institution's effort to acknowledge the importance of these objects as digital assets and to ensure their long-term preservation and availability for future access.

N.B. It may be mandated by funders or academic processes in the future that all experimental data produced will be stored or saved in Open Access digital repositories.

Thank you for taking the time to complete this questionnaire, your answers are greatly appreciated.

SPEC The Use of Computers and the Internet in Chemistry Research TRa
The aim of this survey is to determine the level of computer and Internet use in chemistry research today and investigate the cultural issues in capturing and re-using scientific data. PLEASE COMPLETE USING CAPITALS AND BLACK INK OR TYPE

A: Personal Background
1. Chemistry Discipline Atmospheric Chemistry and Kinetics Chemical Biology Materials and Polymer Synthesis Molecular Informatics and Molecular Modelling (Computational Chemistry) Spectroscopic and Structural Methods and Structural Chemistry Surface Science and Heterogeneous Catalysis Synthetic Chemistry Theoretical Chemistry
Other (please specify)

2. In order that we might better understand the way that you generate and use data, please would you identify your own role by selecting from the following list:
Professor Reader Senior Lecturer Lecturer Post Doc / Research Fellow Ph.D. Student (please specify which year) Year: Other 1 2 3 4

3. Who funds your research? (please select all that apply)

Research Councils (e.g. EPSRC, BBSRC etc.) Industrial CASE Awards Other

B: Use of Computers
4. How often do you use a computer for the following?
Intend to in the future

For scientific research

Searching for papers Researching background information Instrument control Programming e.g. Visual
Basic etc.

Daily

Weekly

Monthly

Yearly

Never

Chemical Drawing packages e.g. ChemDraw Journal submission Other (please specify) Intend to in the future

Personal use
E-mail Internet Music downloading Banking Weblogs Shopping Games Other (please specify)

Daily

Weekly

Monthly

Yearly

Never

5. Which chemical drawing software do you use?

ChemDraw ISISDraw Other (please specify):

Please select which file format you use the most from the file types listed:

ChemDraw cdx (standard ChemDraw File) Alchemy File Format Sybyl Mol 2 Format MDL Molfile Format Brookhaven Databank (pdb)

MDL skc (standard ISISDraw File Format) MSC (XMol) XYZ Format CHARMm File Format MOPAC File Format Other (please specify):

6. Which Internet resources do you use and how often?

Never heard of it Beilstein / Gmelin Database SciFinder Scholar Web of Knowledge Science Direct Google Scholar NIST(National Institute
of Standards and Technology)

Daily

Weekly

Monthly

Yearly

Never

Chemical Database Service (CDS)

Daresbury Lab

CrystalWeb Cambridge Crystal Data Centre

Protein Data Bank Other (please specify)

7. Have you ever been trained to use any of the following IT applications?
Professionally Trained
e.g. Departmental course or Institutional training (library etc.) If YES please tick Box 1 and also tick Box 2 if this course was at the University of Cambridge 1 2

Word of mouth
taught by other research group members

Self-taught

Word Excel Beilstein/Gmelin SciFinder Scholar Web of Knowledge Endnote / Reference Manager Science Direct Using e-journals/ Publishers websites

8. Do you access journals and download papers directly from the publishers websites?
Daily Weekly Monthly Yearly Never

9. After downloading papers in PDF format, how do you file them?

Yes Manually filed them on to your computer With additional software e.g. EndNote, Reference Manager You dont, if you need the paper again youll download it again Never download papers No

10. Do you know how many Acrobat files (PDFs) you have on your computer?
1 100 files 100 1000 files 1000+ files Have no idea

11. When wanting to inform colleagues of interesting papers, which of the following do you consider doing?
Send your colleague the reference and expect them to find or download the paper themselves. Send your colleague your downloaded Acrobat file (PDF). Send your colleague the URL or DOI of the paper so they can download it themselves. None of the above.

12. Do you submit submitting a paper?

Always Often

supplementary/supporting
Occasionally

information/data
Rarely

when
Never

13. If do submit supplementary/supporting information/data, which file formats do you use to submit you data? (please select all that apply)
PDFs Image (jpeg, gif, tif) Word processor document (Word, WordPerfect, rtf, txt) Graphics/text scripting language (PostScript/EPS, LaTex) Binary chemical structure file (ChemDraw cdx, ISIS/Draw skc) ASCII chemical structure file (CIF, CML, MDL molfile) Other (please specify)

C: Experimental Data Storage

14. How do you currently store your experimental data? Raw Data, Images and Spectra
Please select all that apply and how you store them: Lab book or hard-copy Stored electronically Both
(electronically and as a hard-copy)

Data type Sample description Experimental procedure/Workup Melting point Mass Spectrum Peaks Elemental/micro analysis UV-vis NMR (any type) Fluorescence Phosphorescence IR (any type) Images e.g. photographs etc. Other (please specify)

15. In what formats do you store the initial raw data? (Please select all that apply and
estimate how many of these files you create in a year)

Number of files 1-10 .txt/ASCII .csv Excel/.xls .pdf HTML XML Word/.doc Chemical Structure File Images (.jpg, .tif, .gif or .bmp) Spectra Proprietary Format
(Bruker/Jeol/etc.)

10-100

100-1000

1000+

Do not know how many - but do produce some

Spectra Non-proprietary Format (JCAMP-DX) Hard-copy Other (please specify)

16. In which format do you store/save your analysed data? e.g. UV-vis, Phosphorescence, MS, HPLC etc. (Please select all that apply)
1-10 .txt/ASCII .csv Excel/.xls .pdf HTML XML Word/.doc Chemical Structure File Images (.jpg, .tif, .gif or .bmp) Spectra Proprietary Format (Bruker/Jeol/etc.) Spectra Non-proprietary Format (JCAMP-DX) Hard-copy Other (please specify) Number of files 10-100 100-1000 1000+ Do not know how many - but do produce some

17. How does your research group currently archive/file experimental and analysed data? Please indicate which is the most common forms of data storage that you are aware of within your research group: (please select all that apply)
Raw Data Group computer Instruments computer Zip Drive Lab-books DVD/CD Photocopies/Hard copies USB drivers/memory sticks Other (please specify): Analysed Data

18. Have you ever disposed of your research data due to storage problems? (Either electronic or hard copy).
Yes, due to lack of long term storage Yes, due to obsolete file formats Yes, due to the loss of technical expertise e.g. losing a member of staff No, never had a problem with storage

D: Digital Repositories
19. Do you know what any of the following are?
Yes MetaData DOI (Digital Object Identifier) InChI Strings JCAMP-DX Open Access (Open Access online resources e.g. repositories etc.) Semantic Web RDF (Resource Description Framework) CAS RN (Chemical Abstracts Service Registry Numbers) No

20. Did you know what digital repositories were before this study?
No, never heard of them Yes, heard of them but not clear what they are Yes, know what they are but unaware of how to use them Yes, know what they are and using one Yes, know what they are but do not plan to use them

21. What would be your favoured method of accessing/searching a chemistry research data repository? (please select your top four)
Structure Sub-structure Systematic Compound Name Chemical Formula Date (e.g. date created) Project Title Author/Creator Names InChI String Subject Keywords Project reference number/ experimental identifiers lab-book number Other (please specify)

Ph.D. Students ONLY please answer Questions 22 and 23

Academics and Post Docs please go to Question 24

Please feel free to add any extra comments relating to this subject in the space provided in Question 28
22. If it was possible to electronically store and search all of the useful experimental data produced by your research group, what would you use this for? (please select only the most important answer to you)
Background information on your area of research As a comparison or reference for you current work For structure confirmation Other (please specify)

23. What factors would encourage you to store your research data in an open access repository? (please select the two which are the most important to you)
As a permanent back-up of your research data for report writing e.g. your thesis Easy way to store your files when preparing reports over three years Easy way to prepare and sort, in advance, possible spectra/data to be included in your reports Easier access to your groups research for reference proposes e.g. result
verification, structure elucidation, background reference data.

Career preparation familiarisation with the methods of storage and referencing data in industry Potential benefits to the research community No obvious benefits Other (please specify)

Academics and Post Docs ONLY please answer Questions 24 27

24. What factors would encourage you to voluntarily share your research data in an open access repository? (please select the three which are most important to you)
To provide long-term preservation of my digital research materials. Demonstrable benefit to my research profile (this may be improved status, future funding or new research Potential benefits to the research community Easier access to the research data required for journal submission Enabling collaboration and contributions by others Improved visibility for my research Restricted access to your research until successful publication, either local (group), departmental, institution or global access Embargo on research data for 3 -5 years from the start of a project Secure data storage Other (please specify)

25. If your funding body mandated publishing in an Open Access repository would you ...?
Comply Seek another funding source Dont know have not given it any thought.

26. Do you know what your funding bodies positions are on Open Access publishing/repositories?
Yes No

27. If your funding body issued a statement promoting voluntary deposition of your research into an Open Access repository, how would this affect your likelihood of using Open Access repository in the future?
More likely to deposit Less likely to deposit About the same Dont know

28. If you wish to make any additional comments on this subject please feel free to do so in the space below:

AND FINALLY Thank you for taking the time to complete this questionnaire. We recognise that this questionnaire cannot capture all the important attitudes and opinions of the chemistry research community. Consequently we shall also be conducting short interviews to explore and contextualise the responses given here in person. Would you be happy to participate in one of these interviews? If yes, please add your e-mail address below:
For further information:
SPECTRa website: JISC website: Information about InChI Information about Research Council's OA policies Information about Open Access:

www.lib.cam.ac.uk/spectra www.jisc.ac.uk www.iupac.org/inchi www.sherpa.ac.uk/juliet www.plos.org/oa/index.html

or e-mail: apt24@cam.ac.uk