This document summarizes a presentation about the new version of the Science of Synthesis database. The key points are: 1) Science of Synthesis 4.0 is an updated version of the authoritative online reference work covering experimental methods in organic chemical synthesis. 2) New features in version 4.0 include knowledge updates, a reference library, an improved interface, enriched search functionality, and personalization options. 3) The database contains over 1 million compounds, 266,000 reactions, and evaluated synthetic methods contributed by an international editorial board and authors.

1. Thema der Präsentation | Datum
Science of Synthesis
The only full-text resource for
evaluated methods in synthetic
organic chemistry!
OMCOS 17, Fort Collins, Colorado, USA,
July 30th, 2013
Dr. Fiona Shortt de Hernandez, Managing Editor

2. SOS 4.0
Science of Synthesis
 Authoritative online multi-author reference work
 A major review treatise covering experimental methods of organic
chemical synthesis
 Substance or reactions record: 1 million compounds and 266,484
reactions
 Time coverage: 1909+
 Data coverage: Organic compounds – structures, reactions,
experimental details, scope, mechanistic rationale, methodology,
limitations and problems, safety and environmental aspects
USP: Provides knowledge and context to organic chemistry research

3. SOS 4.0
Why Science of Synthesis?
Best methods. Best results.
Community
of experts
means
quality and
reliability
Saves time
when planning
a synthesis
Practical
procedures
immediately
applicable
in the lab
Logical organization
of methods in context
helps with teaching
and consulting

4. SOS 4.0
OMCOS 11, Taipei, Taiwan 2001
New Beginnings: Volume 1 - Professor Mark Lautens

5. SOS 4.0
Organometallic Chemistry Community

6. SOS 4.0
Volume Editors and Authors

7. SOS 4.0
Science of Synthesis Author Map
www.thieme-chemistry.com

8. SOS 4.0
An Expert‘s Opinion
“Today’s scientific community must
struggle to find ways to effectively
distill massive floods of information
into real knowledge. Science of
Synthesis does this superbly well
with carefully selected content on
synthetic organic chemistry
that has been written and edited by
leading authorities from around the
world. Science of Synthesis is a
must-have for all universities and
research institutions involved in
material synthesis.”
Prof. Ryoji Noyori
RIKEN
Japan

9. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

10. SOS 4.0

11. SOS 4.0
Editorial
Board
Erick Carreira
Zürich,
Switzerland
Carl P. Decicco
Princeton,
USA
Alois Fürstner
Mülheim/Ruhr,
Germany
Gary Molander
Philadelphia,
USA
Paul J. Reider
Princeton,
USA
Ernst Schaumann
Clausthal,
Germany
Masakatsu
Shibasaki
Tokyo,
Japan
E. Jim Thomas
Manchester,
UK
Barry M. Trost
Stanford/CA,
USA
Editorial Board

12. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

13. SOS 4.0
Houben–Weyl Archive
160 Volumes: 146.000 experimental procedures, 580.000
structures, 700.000 references

14. SOS 4.0
Science of Synthesis
48 Volumes:605 product classes, 29.236 methods, 14.768
variations, 266.484 reactions

15. SOS 4.0
Science of Synthesis Knowledge Updates
The Editorial Board, in
conjunction with the volume
editors and authors, reviews
the whole field of synthetic
organic chemistry as presented
in SOS and evaluate significant
developments in synthetic
methodology.
Updating procedure is
continuous and new content
will continually be added to the
electronic version.
This release will see the
addition of 10 new update
volumes comprising approx.,
5,000 printed pages.

16. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

17. SOS 4.0
Science of Synthesis Reference Library
This release includes 6 new
reference library volumes:
Stereoselective Synthesis
Vols. 1-3 (P.A. Evans, G.A.
Molander, J.G. de Vries)
Asymmetric
Organocatalysis Vols. 1-2
(B. List, K. Maruoka)
Water in Organic Synthesis
(S. Kobayashi)
i.e. a total of 6,046 printed
pages.

18. SOS 4.0
Science of Synthesis Reference Library
Upcoming Release!
Cross-Coupling and
Heck-Type Reactions
(2,640 printed pages in 3
volumes)
Editors:
Mats Larhed, Gary Molander
and John Wolfe

19. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

20. SOS 4.0
SOS 3.10

21. SOS 4.0
SOS 4.0
User Interface - Homepage

22. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

23. SOS 4.0
Reaction Searching via Text Searches
 Text
 Explore contents tab
 Searchable indexes
 Name reactions
 Text search
functionality
(advanced search
options)
 Browsing content

24. SOS 4.0
Text Query

25. SOS 4.0
Text Query - Results

26. SOS 4.0
Text Query – Full Text

27. SOS 4.0
Text Query – Experimental Procedures

28. SOS 4.0
Text Query - References

29. SOS 4.0
Search and Filtering:
Helptext (Advanced
Searching)

30. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and
Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

31. SOS 4.0
InfoChem Algorithm for Ranking
SOS 4.0 and The Ranking of Hits Using the InfoChem Algorithm for
Structure Searching
Searches Definition Type Relevance
XSS Exact Structure Search Exact Match
IXSS Isomer Exact Structure Search
TXSS Tautomer Exact Structure Search
PXSS Parent Exact Structure Search1
FlexXSS Flexible Exact Structure Search2
SSS Substructure Search Substructure Match
1
Finds identical main components of the query
2
Finds stereo and isotopic isomers, parent substructures and salts, tautomers or complexes containing the query structure
SOS 4.0 and The Ranking of Hits Using the InfoChem Algorithm for
Reaction Searching
Searches Definition Type Relevance
XRS Exact Reaction Search Exact Match
IXRS Isomer Exact Reaction Search
XRSSUB Exact Subreaction Search
IXRSSUB Isomer Exact Subreaction Search
RSS_RT Narrow1 Combined Reaction Substructure
Search and Reaction Type Search
Reaction
Substructure and
Reaction Type
Match
RSS_RT Medium2
RSS_RT Broad3
RTS Narrow1 Overall Reaction Type Search,
resulting in Similar Reactions
Overall Reaction
Type Match
RTS Medium2
RTS Broad3
RXCCLUSTER
Narrow1
Discrete Reaction Type Search,
resulting in Similar individual
Reaction sites
Discrete Reaction
Type Match
RXCCLUSTER
Medium2
RXCCLUSTER Broad3
1
Narrow – Reaction centers plus first and second atom sphere;
2
Medium – Reaction centers plus first atom sphere;
3
Broad – Reaction center only
decreasingdecreasing

32. SOS 4.0
Search and Filtering - Search

33. SOS 4.0
Search and Filtering – Hitlist of Results

34. SOS 4.0
Faceted Navigation of the Hitlist
e.g. Reaction Product

35. SOS 4.0
Search and Filtering – Full Text

36. SOS 4.0
Browsing – Full Text

37. SOS 4.0
Reaction Searching

38. SOS 4.0
Reaction Searching - Results

39. SOS 4.0
Reaction Searching – Full Text

40. SOS 4.0
Reaction Searching - Atom Mapping

41. SOS 4.0
Reaction Searching – Results
(Oxy-Cope Rearrangement)

42. SOS 4.0
Reaction Searching – Results
(Oxy-Cope Rearrangement)

43. SOS 4.0
Reaction Searching – Results
(Oxy-Cope Rearrangement)

44. SOS 4.0
Reaction Searching – Combined Search

45. SOS 4.0
Combined Search - Results

46. SOS 4.0
Combined Search – Full Text

47. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

48. SOS 4.0
Expanded Print Options

49. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

50. SOS 4.0
Navigation – Breadcrumb Path

51. SOS 4.0
Navigation - Explore Contents

52. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

53. SOS 4.0
Personalization - MySOS
What is MySOS?
Science of Synthesis 4.0 now comes with personalized user login facilities that allow
the saving of search criteria and generated hit lists between sessions. These facilities
are located under the "MySOS" link in the interface header.

54. SOS 4.0
 Product Concept
 Content
 NEW: Science of Synthesis Knowledge Updates
 NEW: Science of Synthesis Reference Library
 Software
 New Interface and Product Design
 Enriched Text Search Functionality
 Enhanced Structure/Reaction Searching and Retrieval
 New PDF Download and Enhanced Print Options
 New Navigation Options
 New Personalization Options – MySOS
 Improved Linking and Citation Functionality

55. SOS 4.0
DOI Linking

56. SOS 4.0
Citation Options

57. SOS 4.0
Thank You!