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Literatur- und Informationssuche in
naturwissenschaftlichen Datenbanken806746 VO
Ulrich Jordis
Ulrich Jordis
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""THE AGE OF THE AGE OF INFORMATIONINFORMATION""
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Education in Chemistry Education in Chemistry DatabasesDatabases
• Education of all chemists as end-users of electronic information
• Foundation of the use of professional information retrieval in the curricula
GDCh Program
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Educational Goals:
• Knowledge about Databases and Retrieval Languages
• Precise Formulation of Problem & Strategy
• Knowledge about existing Databases
• Creation of Personal Databases
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Wachstum der LiteraturWachstum der Literatur
1999: 21.000.000
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Wachstum der LiteraturWachstum der Literatur
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Growth of Computer Power: Growth of Computer Power: Additions / secAdditions / sec
10000
100000
1000000
10000000
100000000
1000000000
1971 1974 1979 1982 1985 1989 1993 1995
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Chemie Information im Chemie Information im InternetInternet
• U. Jordis Chemistry Bookmarks
• TU Bibliothek
• Garry Wiggins
• Chemical Abstracts
• BeilsteinBeilstein
• Datenbanken ETH Zürich
• STN Database Summary Sheets
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Media for Chemistry DatabasesMedia for Chemistry Databases
• PCPC
• CD-ROMCD-ROM
• IN-HOUSEIN-HOUSE
• ON-LINEON-LINE
• INTERNETINTERNET
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Types of DatabasesTypes of Databases
• Structure
• Facts
• Bibliographic
• Spectra
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IN-HOUSEIN-HOUSE
• Beilstein Crossfire
• SpecInfo
• Gmelin
• Cambridge Crystallographic Data
• ISIS/Host Reaction Databases
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Logische OperatorenLogische Operatoren
PesticidesInsecticides
Herbicides
„Pest“
InsecticidesPesticidesHerbicides
OR
ResiduesSolvents
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Computer and Chemical Information
Topic Today 2000
ComputerLiteracy
Low-Moderate
Moderate-High
Tele-Communi-cations
ModerateUsage
INTERNETeverywhere
Programs &Interfaces
Not easy touse, bugs
User friendly
Graphics Usage inInfancy
PredominantUse
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Beilstein und Beilstein Crossfire
• http://www.infochem.ethz.ch/Xfire.html
General SachregisterGeneral Formelregister
Hauptwerk (HW) 1779-1909EI 1910-1919EII 1920-1929EIII 1939-1949EIV 1950-1959EV 1960-1979
Einzelregister:EV Formula Index z.B. 17-19, 20-22
Zitierweise Beilstein:Hauptwerk 0-25-326EII/EIV 3/4-25-2588
5-25-11-98
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STN on the WebSTN on the Web
• Start Demo
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Beispiel eines Datensatzes (=record):
JournalartikelAN CA98(9):65037k CATI Isolation, identification, and synthesis of
the major sulpiride metabolite in primatesAU Brennan, J . J .; Imondi, A. R.;
Westmoreland, D. G.; Williamson, M. J .CS Corp. Health Saf. Dep., Rohm Haas Co.LO Bristol, PA 19007, USASO J . Pharm. Sci., 71(11), 1199-203SC 1-2 (Pharmacology)SX 27DT JCO J PMSAEIS 0022-3549PY 1982LA EngGI
AB Isolation by column chromatog. and purifn.by high-performance liq. chromatog.(HPLC), with subsequent identification byFourier transform NMR, chem. ionizationmass spectroscopy, HPLC, andunambiguous chem. synthesis has shownthat the major urinary metabolite ofsulpiride (I; R = H) [15676-16-1] in themonkey (Macaca mulatta) is N-[(1-ethyl-5-oxo-2-pyrrolidinyl)methyl]-5- sulfamoyl-2-anisamide (I; R = :O) [84367-96-4].
KW sulpiride metabolite isolation prepn;pyrrolidinylanisamide prepn isolation
IT Urine (sulpiride metabolite in monkey)IT Macaca mulatta (sulpiride urinary
metabolite in)IT 15676-16-1 (metab. of, in monkey)IT 84285-37-0P (prepn. and ammonolysis of)IT 84367-95-3P (prepn. and reaction with
methoxysulfamoylbenzoyl chloride)IT 84285-35-8P (prepn. and redn. of)
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Feldbezeichnungen nach Codes AB Abstract Text
AC Application Country AD Application Date AI Application Information (selects and appends / AP) AN Accession Number AP Application Number APPS Application and Priority Number (appends / APPS) AU Author AY Application Year CO CODEN CS Corporate Source DS Designated States DT Document Type IC IPC, Main and Secondary ICA Additional (Supplementary) IPC ICI Index (Complementary) IPC ICM IPC, Main ICS IPC, Secondary IN Inventor Name IPC IPC (selects IC, ICA, ICI and appends / IPC) IS ISSN (International Standard Serial Number) IT Index Entries (appends / BI)
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Feldbezeichnungen nach Codes (2) KW Keywords (appends / BI)
LA Language LO Corporate Source or Patent Assignee Location NCL National Patent Classification Code OS Other Source PA Patent Assignee PATS Patent Numbers (selects PN and appends / PATS) PC Patent Country PCS Patent Countries (selects PC and DS and appends / PCS) PD Publication Date PI Patent Information (selects and appends / PN) PK Kind of Patent PN Patent Number PRAI Priority Information (selects and appends / PRN) PRC Priority Country PRD Priority Date PRN Priority Number PRY Priority Year PY Publication Year RN CAS Registry Number SC Chemical Abstracts Section Code and Title SO Source (Name of J ournal) SX Chemical Abstract Section Cross-Reference Code TI Title of Document
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Beispiel Datensatz Patent
• AN CA101(11):90755f LCA• TI Substituted N-
benzenesulfonyloxyphthalimides• IN Selassie, Cynthia Dias; Lien, Eric Jung-Chi• PA University of Southern California• LO USA• SO PCT Int. Appl., 28 pp.• PI WO 8400888 A1 840315• DS W: JP RW: AT, BE, CH, DE, FR, GB, LU, NL, SE
• AI WO 83-US1328 830830• PRAI US 82-413947 820901• SC 27-11 (Heterocyclic Compounds (One Hetero
Atom))• SX 1• DT P• CO PIXXD2• PY 1984• LA Eng• IC A61K031-40; C07D209-48• GI For diagram(s), see printed CA Issue
• AB Title phthalimides I (R = NH2, OH, NHCONH2, NHCSNH2, NHAc, NHOH, NHNH2, NHCHO, NHSO2Me) were prepd. Thus, di-Et 4-aminophthalate was treated with Na and HONH2, and the product was treated with PhSO2Cl to give I (R = NH2), which exhibited antitumor and antiviral activity.
• KW phthalimide benzenesulfonyloxy prepn antitumorantiviral*** ; benzenesulfonyloxyphthalimide *prepn antitumor*antiviral
• IT Neoplasm inhibitors Virucides and Virustats ((benzenesulfonyloxy)phthalimide derivs.)
• IT 7803-49-8, reactions(cyclocondensation of, with aminophthalate ester)
• IT 610-27-5 (esterification of, by ethanol)
• IT 91517-75-8P (prepn. and antitumor and*antiviral*** activity of)
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Display Formats BIB AN, plus Bibliographic DataCBIB AN, plus Bibliographic Data (compact display)IBIB BIB, indented, with text labelsSTD BIB, IPC, and NCLISTD STD format, indentedALL AN, BIB, Abstract, and Index DataMAX Same as ALLIALL ALL, indented, with text labelsABS AN, plus AbstractAPPS Application and Priority InformationIPC International Patent ClassificationIND Indexind dataCAN List of CA abstract numbers without answer numbersHIT - Fields containing hit termsHITRN Index fields containing hit CAS Registry NumbersHITIND Index fields containing hit termsKWIC Hit term plus 20 words on either sideOCC Number of occurrence of hit term and field in which it
occurs
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3D Searching: Query
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3D Result: Physiostigmine Derivat!
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3D Searching: Building the Query
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Search / Same Transformation / Narrow / Yield >95 % finds:
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Suche nach Mulzer 1997
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View Scheme
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Suchmaschinen Vergleich
Alta
Vista
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o
Hot
Bot
Info
Seek
Alad
in
Excit
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Mag
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Web
Craw
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Heliobacterpylori
65 (ca.700)
2102AltaVista
70 32 1 79more
like this
245find
similar
201 16 16
Farbstoff-datenbank*
0 0 0 1 - 0 0 0 3 0
Molecularmodellingsoftware
>5000 3 6419 64 5102 503 217753
2 -
Lebensborn 54 1 68 32 - 80 4 3 11 6
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Finished Query
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Search Results: ChemInform RXL
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Search Example
RSS Query:
Find examples of Diels-Alder reactionsusing methacrylates as reactant
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Molecule Searches
• Select Search Type
• Select molecule role Add structure
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ACD/Prices
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ACD
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Beilstein Crossfire: Commander
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Crossfire Structure Editor
Zurück zum
Commander
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Crossfire Structure Search
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Help (F2) Available Fields
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Searching Structures and Facts
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Crossfire Display Hits