the intermediary reloaded
DESCRIPTION
Opening Session - Keynote Address, CSA Trust Mike Lynch Award, at the Ninth International Conference on Chemical Structures, June 5th, 2011, Noordwijkerhout NLTRANSCRIPT
9th Intl. Conf. Chem. Structures, June 5th, 2011
The Intermediary Reloaded –On the Need for a "Go-Between" to Information Users and Producers
Engelbert Zass
Chemistry Biology PharmacyInformation Center
ETH Zürich
8093 Zürich, Switzerland
9th Intl. Conf. Chem. Structures, June 5th, 2011
9th Intl. Conf. Chem. Structures, June 5th, 2011
Prof. Dr. Dr .h.c. mult. Emanuel Vogel * 2.12.1927 † 31.3.2011
Gratefully dedicated to the memory of my first academic teacher
History of Searching
about:
• -1970 print sources only
• 1970- isolated electronic sources for information specialists
• 1985- isolated electronic sources for chemists (“end-users”)
• 2000- integrated electronic sources for chemists
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9th Intl. Conf. Chem. Structures, June 5th, 2011 5
Searching the Beilstein Handbook (1984)
Searching (1993)
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Librarian
Online-"Specialist"
End-User / Research group specialist
Printed Sources
CD-ROMs
Public Online Databases (Data-Star, STN, DIALOG,
ORBIT, CIS, Questel)
Chemistry Library ETHZ
Access to Chemical Information
9th Intl. Conf. Chem. Structures, June 5th, 2011
Searching (1998)
Library Staff (Chemists)
End-Users
Printed Sources Public Online Databases
(Data-Star, STN, DIALOG, ORBIT, CIS, Questel)
ETH Chemistry Information Center
Access to Chemical Information
at InfoCenter
"at the bench"
"Electronic Library" CD-ROMs
In-house Databases
at InfoCenter
8
Licence Control
Problems in End-User Searching
• Insufficient education and experience
– Searches are often executed in the best
known/easiest accessible, not in the most
appropriate source
• New user interfaces often hide …
– old data structures & indexing policies
– problems of content & coverage
⇒ Availability of databases „at the bench“ does not per se improve information access
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Goals in End-User Searching
• Enable chemists do do their own routine searches in appropriate sources
– Stimulate critical distance to searching
• What am I able to search on my own ?
• When do I need support for searching ?
• What do I have to delegate to specialists ?
– Select most suitable sources
– Formulate appropriate queries
– Evaluate search results critically
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9th Intl. Conf. Chem. Structures, June 5th, 2011
Problem Matrix
Search procedure
obvious ?
Interface
useful ?
Data base
appropriate ?
Yes Yes Yes End User
Search
No Yes Yes Supported
Search
No No Yes Mediated
Search
No No No Instruction /
Test Searches
9th Intl. Conf. Chem. Structures, June 5th, 2011
Service Matrix
End User Search Support
Supported Search Individual Coaching
Training
Mediated Search Search Service
Instruction / Test Searches Education
Individual Instruction
9th Intl. Conf. Chem. Structures, June 5th, 2011
9th Intl. Conf. Chem. Structures, June 5th, 2011 13
Roles of an Intermediary
• Support of Users
• Education & Training of Users
• Search Services
• Evaluation & Testing of Sources
• Licensing & Propagation („meta info“)
• Feedback to Producers:
– identifying problems
– developping bypasses
– suggesting solutions
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Disclaimer
Some people in the audience will probably not like several of the conclusions drawn from the search examples shown
… but
XX
Support of Users
• Catalogs (Web OPAC)
• Navigational Help (GIS)
• Meta Databases
• General Services
• Personal Services
• …
WYNIWYG: what you need is what you get
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Locate „J. Comput. Chem.“
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„Fast Track“ to e-Journals
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ETH Central Library Knowledge Portal
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Clemenceau Paraphrase (1)
La guerre ! C’est une chose trop grave pour la confier à des militaires
Chemical Information: too important to leave it to Central Libraries
Flourish. Enter (after Shakespeare):
Chemical Information Specialist
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9th Intl. Conf. Chem. Structures, June 5th, 2011 20
Meta Databases: Patent Sources
Education & Training
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9th Intl. Conf. Chem. Structures, June 5th, 2011
Integrated Bachelor Courses
9th Intl. Conf. Chem. Structures, June 5th, 2011
http://www.infochembio.ethz.ch/kurse_chemie.html
Tailored Special Courses
9th Intl. Conf. Chem. Structures, June 5th, 2011
Master/Ph.D. Level
9th Intl. Conf. Chem. Structures, June 5th, 2011
9th Intl. Conf. Chem. Structures, June 5th, 2011
Search Services
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Request: Phase Diagram for B2O3-V2O5
Not found in:
• Springer Materials (Landolt-Börnstein)
• Reaxys
• SciFinder
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9th Intl. Conf. Chem. Structures, June 5th, 2011
9th Intl. Conf. Chem. Structures, June 5th, 2011 30
All three references indexed by CAS, but irretrievable by conceivable queries
9th Intl. Conf. Chem. Structures, June 5th, 2011
Search Services: Chemical Abstracts
• Complex (precise, comprehensive) Topic Searches (by Keyword)
– Boolean & Proximity Operators
– Truncation
– (more) Roles
– Lexikon
– Specific Data Fields
• Composition of Compounds (Materials)
• Sequences of Biopolymers
NOE Difference Spectroscopy
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9th Intl. Conf. Chem. Structures, June 5th, 2011
SciFinder (4.6.2010)
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cf. SciFinder: 7 !
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Citation Searching
J. Am. Soc. Inf. Sci. Technol. 53, 1210–1215 (2002)
Multifile Citation Search: CA + SCI
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ETH InfoCenter: STN Expenses
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0.00
2000.00
4000.00
6000.00
8000.00
10000.00
12000.00
14000.00
16000.00
Exp
en
ses (
EU
R)
1995 1997 1999 2001 2003 2005 2007 2009
Year
1995: CrossFire
2002: SciFinder Scholar
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Roles of an Intermediary
• Support of Users
• Education & Training of Users
• Search Services
• Evaluation & Testing of Sources
• Licensing & Propagation („meta info“)
• Feedback to Producers
– identifying problems
– developping bypasses
– suggesting solutions
9th Intl. Conf. Chem. Structures, June 5th, 2011
Meta Information: Database Content
9th Intl. Conf. Chem. Structures, June 5th, 2011
CASREACT (STN): Documents
9th Intl. Conf. Chem. Structures, June 5th, 2011
CASREACT (SciFinder): Reactions
9th Intl. Conf. Chem. Structures, June 5th, 2011
Reaxys: Content Gmelin
• Gmelin database sources:
– printed handbook 1924-1975
• 248 vols. (1924-1975) in database
• 512 vols. (1976-1997) NOT in database
– instead 112 journals 1976-
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Reaxys: Recent Update
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Point of Attachment: before Update
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Point of Attachment: after Update
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Comparison: Substructure Search
• Repeating Groups
• VPA (variable points of attachment)
9th Intl. Conf. Chem. Structures, June 5th, 2011
Repeating Groups and VPAs such entered do not work in a Reaxys search !
9th Intl. Conf. Chem. Structures, June 5th, 2011
Comparison of Literature Coverage
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Comparison: Steps of Total SynthesesDysidiolide(6/2009)
Reaxys SFS CASREACT
longest sequence commercial start. longest sequence commercial start.
Waldmann 2002 "multistep" 3 of 3 14 7 of 10 (0 of 3)
Forsyth 2002 20 8 of 8 19 8 of 10 (1 of 2)
Yamada 2001 15 3 of 6 (2 of 3) 23 9 of 13 (2 of 4)
Yamada 2000 22 10 of 12 (2 of 2) 1 0 of 2 (1 of 2)
Forsyth 2000 18 7 of 9 (2 of 2) 17 7 of 9 (1 of 2)
Shirai 2000 THL 17 10 of 10 15 10 of 10
Shirai 2000
BMCL
5 5 of 6 (1 of 1) 4 4 of 5 (1 of 1)
Danishefsky 1998 10 3 of 6 (3 of 3) not found not found
Boukouvalas 1998 13 6 of 8 (1 of 2) not found not found
Corey 1997 24 9 of 10 (1 of 1) 3 0 of 1
E. Zass, Forum Molekulare Wissenschaften, 2.6.2010 50
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9th Intl. Conf. Chem. Structures, June 5th, 2011 52
Books by Gisbert Schneider
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SciFinder: „MnSO4“
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 54
CA: Salts „dot.disconnect“ + Hill
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 55
Chalkogen Acids: acidic H kept !
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 56
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 57
„dot.disconnect“: Normalization
BexHy(PO4)z Be3(PO4)2 Be(H2PO4)2 BeHPO4
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Reaxys: BxFyOz
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 59
A Legacy to Keep in SciFinder: Analyses
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 60
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9th Intl. Conf. Chem. Structures, June 5th, 2011 61
CrossFire Gmelin: Composition
• „Element Symbol“
• „No. of Elements“
• „No. of Components“
⇒ not available any more in Reaxys !
9th Intl. Conf. Chem. Structures, June 5th, 2011
SciFinder (Scholar): Warning ???
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Problem: SciFinder „Explore by Topic“
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SciFinder: Variants ?
9th Intl. Conf. Chem. Structures, June 5th, 2011 66
9th Intl. Conf. Chem. Structures, June 5th, 2011
Problem: First Total Synthesis of Estrone
• Search via Structure: 2011 2004
total synthesis 1948 1967
• Search via Keyword (trivial name):
– estron total synthesis 1938,1945 1966
– estrone total synthesis 1942 1958
– total synthesis of estron 1948 1948
– total synthesis of estrone 1940,1942 1942
9th Intl. Conf. Chem. Structures, June 5th, 2011
PubMed: not a „Black Box“ !
9th Intl. Conf. Chem. Structures, June 5th, 2011
Preparation of Lidocaine (27.6.2009)
• Reaxys
23 references 1946-2008
• SciFinder Web
– CASREACT: 4 references 1984-2009
– CAplus: 109 references 1948-2009
only 45 relevant !
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9th Intl. Conf. Chem. Structures, June 5th, 2011
Preparation of Lidocaine: CAplus
• Substance Detail: Preparation from Patents 47Preparation from Nonpatents 62
• Categorize:Categorize – Prepared SubstancesPatents 13 ( 6 relevant) –
34 incl. 22 rel. eliminated !
Nonpatents 21 (11 relevant) –
41 incl. 6 rel. eliminated !
9th Intl. Conf. Chem. Structures, June 5th, 2011 72
Bug Reporting
10 different ring systems tested
Clemenceau Paraphrase (2)
La guerre ! C’est une chose trop grave pour la confier à des militaires
Database development: too important to leave it to producers
Flourish. Enter (after Shakespeare):
The Intermediary
9th Intl. Conf. Chem. Structures, June 5th, 2011 73
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 74
Reaction Searching
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 75
Inorganic Reactions
• Reaxys (Gmelin, PCD)
– the only large inorganic reaction database
– missing structures !
• SciFinder
– no inorganic reactions in CASREACT
– inorganic reactivity information in CAplus
⇒ Different problems, similar solution
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© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 77
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 78
Product ⇒ Preps („half reaction“)
© E. Zass, InfoZentrum Chemie Biologie Pharmazie, FS 2011 79
Combination of „half reactions“
Produkt: „All Preps“
Edukt: „All Reactions“
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Google, Wikipedia & the Web
• Google, Wikipedia
– Coverage unknown
– Content uncontrolled
– Search procedures unknown (in detail)
• SciFinder, Reaxys, Web of Knowledge, etc.
– coverage known
– content controlled
– search procedures known
9th Intl. Conf. Chem. Structures, June 5th, 2011
Competition ?
insufficient meta data
insufficient meta data
9th Intl. Conf. Chem. Structures, June 5th, 2011
The Future of Chemical Literature
• 1° Literature (full text)indispensable for scientific communication,
essential for the career of scientists
• 2° Literature (A & I)potentially endangered
• 3° Literatureno substitute yet for intelligent concentration
82
A Badge for Intermediaries
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9th Intl. Conf. Chem. Structures, June 5th, 2011 84
que les bases de données seraient améliorées
9th Intl. Conf. Chem. Structures, June 5th, 2011