Needs and Requirements of a Chemical Database Service

1) DATABASES

Below is a list of databases that CDS currently provide. Please tick a box to indicate how important you think it is that this database is made available as a central resource.

A) CRYSTALLOGRAPHY

1A. Cambridge Crystallographic Database (CSD) - Crystal structures of Organic and Organo-metallic compounds
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

      1Ai. Would you prefer to access this database over the web (WebCSD) or via ConQuest [X-Windows]?
          ConQuest                 WebCSD                 Both                 Not Bothered

      1Aii. Mercury - 3D Visualisation, numerical, statistical/graphical analysis and display [now contains statistical analysis previously done with VISTA)
            Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                             

      1Aiii. Would you like VISTA to be retained alongside Mercury for numerical, statistical/graphical analysis and display?
                Yes                 No                 Not Bothered

      1Aiv. IsoStar - Knowledge base of Non-bonded interactions
            Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                             

      1Av. Mogul - Knowledge base of molecular geometries
            Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                             

1B. Inorganic Crystal Structure Database (ICSD) - Crystal structures of Inorganic compounds
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

1C. CRYSTMET - Crystal structures of Metals, Alloys and Intermetallics
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

1D. Crystal Data Identification File (CDIF) - Crystal class and unit cell data
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

2. How important is it to you that these databases can be searched ALL together (using CrystalWeb or CrystalWorks?
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

3. Do you find in-house CrystalWeb and in-house CrystalWorks useful for searching ALL the databases?
      Very Useful     10         9         8         7         6         5         4         3         2         1     Not Useful
                                                                                 

4. Are there any other databases in the crystallography area that you feel it is important for a central database facility to provide?
If so, please state which ones and why.
       


B) SPECTROSCOPY
5. Which type of spectrum are you interested in?
      13C NMR     1H NMR     19F NMR     17O NMR     15N NMR
      Other NMR                     Infra Red                   Mass Spectra
      Other - Please specify

5a. SpecInfo / SpecSurf - NMR. IR and Mass Spectra
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

5b. ACD Labs I-lab / ChemSketch - NMR Spectra
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

6. Are there any other databases in the spectroscopy area that you feel it is important for a central database facility to provide?
If so, please state which ones and why.
       

7. Would you be willing to join a scheme where your spectra are sent to a central repository where other UK academics could, after a set time, use the data to check and predict spectra?
    Yes                 Maybe                 No

C) PHYSICAL CHEMISTRY

8a. DETHERM - Thermophysical properties database
Please rate how important the database is to your work.
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

8b. ACD Labs I-lab - Naming and Physical Properties databases
Please rate how important these databases are to your work.
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

9. Are there any other databases in the Physical Chemistry area that you feel it is important for a central database facility to provide?
If so, please state which ones and why.
       


D) ORGANIC CHEMISTRY

10a. The SPRESI database - Molecules, reactions and references plus synthesis planning tool.
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

10b. Protecting Groups - Selected protection, deprotection and transprotection reactions.
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

10c. Solid Phase Synthesis - Information for combinatorial synthesis
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

10d. BioCatalysis - Biomolecules as catalysts in organic synthesis.
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

10e. In-House Suppliers - Off-the-shelf catalogue information with amounts, prices and calculated phys.chem data.
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

10f. In-House Building Blocks - Catalogue information with amounts, prices and calculated phys.chem data.
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

10g. In-House Screening Compounds - Catalogue information with structures and calculated phys.chem data.
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

11. Would you be interested in using Retrosythesis databases such as ARChem or ICSyth?
    Yes                 Maybe                 No

12a. Would you be interested in accessing the Available Chemicals Directory (890 Suppliers)?
        [used to be via ISIS software, now via DiscoveryGate (web) or Isentris (desktop client)]
    Yes                 Maybe                 No

12b. Would you be interested in accessing other reaction databases such as ChemInform and OrgSyn?
        [used to be via ISIS software, now via DiscoveryGate (web) or Isentris (desktop client)]
    Yes                 Maybe                 No

13. Are there any other databases in the Organic Synthesis area that you feel it is important for a central database facility to provide?
If so, please state which ones and why.
       


OTHER AREAS

14.1 Would you be interested in any of the following databases:
   A) Absorption, Distribution, Metabolism and Excretion (ADME) properties
    Yes                 Maybe                 No

   B) Toxicity (actual and/or predicted)
    Yes                 Maybe                 No

   C) Chiral Separation of Compounds
    Yes                 Maybe                 No

   D) Patent Information
    Yes                 Maybe                 No

14.2 Are there any other databases in other areas (such as chemical engineering) that you feel it is important for a central database facility to provide?
If so, please state which ones and why.
       


2) SERVICE PROVISION

15. How serious would it be for you if one or all of the current databases were NOT available for:
      A) ONE month?
      Very Serious     10         9         8         7         6         5         4         3         2         1     Not At All Serious
                                                                                   
      B) THREE months?
      Very Serious     10         9         8         7         6         5         4         3         2         1     Not At All Serious
                                                                                   
      C) SIX months?
      Very Serious     10         9         8         7         6         5         4         3         2         1     Not At All Serious
                                                                                   
      D) Twelve months?
      Very Serious     10         9         8         7         6         5         4         3         2         1     Not At All Serious
                                                                                   

16. If you have accessed one or more of the CDS databases, would you be prepared to pay for it if it was no longer available for free?
    Yes                 Maybe                 No

17. Do you find it useful being able to login using your Institutional ID?
      Very Useful     10         9         8         7         6         5         4         3         2         1     Not At All Useful
                                                                                 

18. Do you find it useful having your logged in Status displayed?
      Very Useful     10         9         8         7         6         5         4         3         2         1     Not At All Useful
                                                                                 

19. Do you find it useful being able to obtain a new password easily if you have forgotten it?
      Very Useful     10         9         8         7         6         5         4         3         2         1     Not At All Useful
                                                                                 

20. Do you find registration quick and easy?
      Very Easy     10         9         8         7         6         5         4         3         2         1     Very Slow and Difficult
                                                                               

21. Do you find accessing the databases from the CDS web site easy?
      Very Easy     10         9         8         7         6         5         4         3         2         1     Very Difficult
                                                                               

22. How important is it to you that the data can be accessed from home as well as work?
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

23. How important is the reliability of the Service to enable access to the data at any time with little or no downtime?
      Very Important     10         9         8         7         6         5         4         3         2         1     Not At All Important
                                                                                       

24. How satisfied are you with the Service as a whole?
      Very Satisfied     10         9         8         7         6         5         4         3         2         1     Not At All Satisfied
                                                                                   

25A. How satified are you with the Help Desk response times?
      Very Satisfied     10         9         8         7         6         5         4         3         2         1     Not At All Satisfied
                                                                                   

25B. How satified are you with quality of response from the Help Desk?
      Very Satisfied     10         9         8         7         6         5         4         3         2         1     Not At All Satisfied
                                                                                   

26. Do you think that the On-line Help (e.g. Manuals, Guides, Flash Movies etc.) is useful?
      Very Useful     10         9         8         7         6         5         4         3         2         1     Not At All Useful
                                                                                 

27. Do you think that twitter/RSS Feeds are useful?
      Very Useful     10         9         8         7         6         5         4         3         2         1     Not At All Useful
                                                                                 


3) INFORMATION ABOUT YOU

28. What operating system do you use?
      Windows 32 bit (e.g Vista, XP)           Windows 64 bit           Mac       Linux or Unix variant

29. What is your status?
      Undergraduate           Graduate                   Fixed Term contract (postdoc, RA etc)
      Research Fellow       Visiting Scientist       Full Time Staff         Emeritus Staff
      Other

30. What broad area do you work in?
   Biology/Biomedical/Biological Sciences/Life Science
   Biochemistry
   Chemistry
   Chemical Engineering
   Other Engineering (Civil, Electrical, Mechanical, Process etc.)
   Physics
   Geology/Geography/Eath Science
   Materials
   Pharmacy
   Applied Science
   Library/Computing/IT
      Other

31. What area of the chemistry databases are you specifically interested in?
      Crystallography                   Spectroscopy                      Organic Synthesis
      Sourcing Chemicals             Physical Chemistry             Naming
      Other

32. Please descibe any economic or social impact that your work may have.
       

33. Any other comments