Searching all the properties

1. Searching all the properties SciFinder-hbz meeting 2012

2. Agenda • Physical property information in SciFinder • What options are there for finding properties? • Refining a structure answer set by property availability • Refining a structure answer set by a specific property • Viewing properties for a specific substance • Searching properties in the literature references • Finding spectral data as part of the experimental procedures

3. Properties in REGISTRY Experimental properties – numerical data points extracted from the literature during the CAS indexing process and from other well-respected databases Predicted properties – based on in silico calculations using data libraries and the molecular structure. Algorithms and data are obtained from vendors specializing in predictive property models Available Experimental Properties:

4. Properties in REGISTRY Available Predicted Properties:

5. Data Tags in REGISTRY Experimental Data Tags – pointers to documents that have designated experimental property and spectral information CAS scientists find properties and spectral information in the document associated with a registered molecule… Experimental Compound A: Carboxylic acid (0.26 g, 0.72 mmol), alcohol 75 (241.2 mg, 0.65 mmol), MNBA (0.25 g, 0.73 mmol), DMAP (20.0 mg, 0.16 mmol) and.... The residue was flash chromatographed (15 g, SiO2, 85:15 hexane EtOAc); 1H NMR δ 7.37 (5H, m), 6.94 (1H, d, J = 8.3 Hz), 5.47 (1H, d, J = 9.4 Hz), 4.67 (1H, m); 13C NMR δ 202.0, 171.7, 168.9, 136.2, 78.5, 70.0, 68.7, 45.9, 25.6; mp 159 oC; MS 374.2189 [M + H]+, calcd 374.2179…. …and then note the tagged properties. The tagged properties are listed in SciFinder with a link to the reference document.

6. Data Tags in REGISTRY Over 200 experimental properties and spectra are tagged by CAS scientists. Examples of some categories that are targeted are:

7. Spectral Data in REGISTRY Experimental Spectra – includes NMR, IR, Raman, and Mass Spec from reputable vendors such as Wiley, AIST, and BioRad Predicted Spectra – 1H-NMR spectra from ACD. Future releases will include 13C-NMR and heteroatom NMR. Predicted 1H-NMR spectrum of 2,3,4,4a,5,6,7,11b-octahydro-7-oxo- 1H-Dibenzo[a,c]cycloheptene-5-carboxylic acid

8. Agenda • Physical property information in SciFinder • What options are there for finding properties? • Refining a structure answer set by property availability • Refining a structure answer set by a specific property • Viewing properties for a specific substance • Searching properties in the literature references • Finding spectral data as part of the experimental procedures

9. Larger answer sets can be refined by property information

10. Larger answer sets can be refined by property information

11. Larger answer sets can be refined by property information (total 35,987 hits) • Refine by any property • Retrieves 35,698 hits • Refine by any experimental property • Retrieves 309 hits • Refine by availability of experimental BP or MP • Retrieves 223 hits • Refine by an experimental MP of 120-160 °C • Retrieves 71 hits

12. Larger answer sets can be refined by property information

13. Larger answer sets can be refined by property information

14. Viewing property info for one compound o o o o o o o o o o

15. Viewing property info for one compound

16. Viewing property info for one compound

17. Additional sources for property information

18. Additional sources for property information

19. Categorize can help to identify properties

20. CA Abstracts often contain valuable property descriptions

21. New source of property data: experimental procedures for reactions • Start with the substance of interest • Get reactions: as a product • Analyze by Experimental Procedure • Keep the results which have exp. Procedures • Open the experimental procedure text(s) and compare results

22. Getting spectra data from exp. procedures

23. Getting spectra data from exp. procedures

24. Agenda • Physical property information in SciFinder • What options are there for finding properties? • Refining a structure answer set by property availability • Refining a structure answer set by a specific property • Viewing properties for a specific substance • Searching properties in the literature references • Finding spectral data as part of the experimental procedures

25. Searching all the properties Questions? Comments?