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Chemistry Add-in for Word OR 10 Joe Townsend University of Cambridge

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Presentation on theme: "Chemistry Add-in for Word OR 10 Joe Townsend University of Cambridge"— Presentation transcript:

1 Chemistry Add-in for Word OR 10 Joe Townsend University of Cambridge jat45@cam.ac.uk

2 The World Publication

3 The World (2003) The Scientist The Lab Journals Web Pages Sad

4 Front Matter Abstract Introduction Discussion Experimental References Results Article Structure Synthesis Set up Analysis Compound Name

5 (6R,12aR)-6-(1,3-benzodioxol-5-yl)-2-methyl- 2,3,6,7,12,12a-hexahydropyrazino[1',2':1,6]pyrido [3,4-b]indole-1,4-dione

6 N-{[(1,1-dimethylethyl)oxy]carbonyl}-L-tryptophyl- L-methionyl-L-α-aspartyl-3,4,5-tribromo-L- phenylalaninamide

7 (2R,3R,4S)-2-[(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4S,5R,6R)-6- [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4S,5R,6R)-6- [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4S,5R,6R)-6- [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4S,5R,6R)-6- [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4S,5R,6R)-6- [(2S,3R,4R,5S,6R)-3-acetamido-2-[(2S,3R,4S,5R,6R)-6- [(3R,4R,5S,6R)-3-acetamido-2-hydroxy-5-sulfooxy-6- (sulfooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-disulfooxyoxan-3- yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxylato- 4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4- yl]oxy-2-carboxylato-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6- (sulfooxymethyl)oxan-4-yl]oxy-2-carboxylato-4,5-disulfooxyoxan-3- yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4-yl]oxy-2-carboxylato- 4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6-(sulfooxymethyl)oxan-4- yl]oxy-2-carboxylato-4,5-disulfooxyoxan-3-yl]oxy-5-sulfooxy-6- (sulfooxymethyl)oxan-4-yl]oxy-3,4-disulfooxy-3,4-dihydro-2H-pyran- 6-carboxylate

8 Hamburgers PaperPaper 1 CommunicationCommunication 2 Supplementary InformationSupplementary Information 2 [1] Org. Biomol. Chem., 2010, 8, 3149 - 3156, DOI: 10.1039/c003511d [2] Org. Biomol. Chem., 2010, 8, 3130 - 3132, DOI: 10.1039/c004556j Converting PDF to XML is a bit like converting hamburgers into cows. You may be best off printing it and then scanning the result through a decent OCR package. 3 [3] Michael Kay. (2009, August) xml-dev - RE: [xml-dev] How we can convert pdf data into xml? http://lists.xml.org/archives/xml-dev/200607/msg00509.html

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10 STOP! DEMO TIME

11 Under the Hood

12 Is it CML? Does it use Chemical Mark-up Language correctly Is it CMLLite? Tighter constraints and co-constraints Is it normalised? Further constraints and normalization Validation

13 Chemistry Zone Chemistry Zone CML Properties Function & OPC

14 Package Structure

15 APP. SPECIFIC UI MANIPUL- LATION DOMAIN MODEL NUMBO Chemical Intelligence ZoneCMLProperties List of Depictions Show ListCIDZone’Properties’

16 Linked Zones CML Properties 1 Properties 2 Properties 3 154

17 CML Properties 154 CML Properties 154 CML’ Properties 155 COPY Fn Copied Zones

18 Record Keeping

19 What can we do with a Cow? 5-Cyclobutyl-2,3-dihydro-[1H]-2-benzazepine 82: Potassium carbonate (0.63 g, 4.56 mmol) and thiophenol (0.19 g, 1.69 mmol) were added to the 2-nitrobenzene sulfonamide 50 (0.50 g, 1.302 mmol) in N,N-dimethylformamide (33 cm 3 ) at room temperature and the mixture was stirred for 16 h. Deionised water (50 cm 3 ) was added and the aqueous phase was extracted with ethyl acetate (5 x 50 cm 3 ). The organic extracts were dried (MgSO 4 ) and concentrated under reduced pressure to give the title compound 82 (0.259 g, 1.302 mmol, ca. 100%) as an oil used without further purification.

20 Tokenization and Chunking

21 Phrase identification

22 RDF of reaction components

23  3D Boxes: Solid  Double Circles: Oil  Octagon: Gum  Triple Octagon: Foam  Diamond: Crystals or Needles  Ellipses: Unknown or Unspecified

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25 The World The Scientist The Lab Journals Web Pages Repositories

26 Tony Hey, Lee Dirks, Alex Wade, Savas Parastatidis, Oscar Naim, Pablo Fernicola, Geraldine Wade, Murray Sargent, Rudy Potenzone, Tim Haughton, Mike Galos, Tola Chhoeun, Jim McGill Peter Murray-Rust, Jim Downing, Sam Adams, Daniel Lowe http://research.microsoft.com/chem4word http://chem4word.codeplex.com Thanks


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