<div>Please treat as project-confidential [I am copying in textmining colleagues in Cambridge...and Brian McMahon of IUCr]<br clear="all"></div>
<div>We discussed the following component of OREChem and intend to go ahead asap.</div>
<div> </div>
<div>Textmining crystallography into RDF</div>
<div>=========================== </div>
<div> </div>
<div>PennState are expert in bibliographic textmining (authors, institutions, et.) and have great expertise in disambiguation. Cambridge have expertise in chemical/crystallographic textmining. IUCr operate a journal (Acta Cryst E) which has been an Open Access for 2008, 2009 and 2010. This has about 7000 open articles (Brian - do you have a better number?) We have already abstracted the CIFs into CrystalEye but now plan the following:</div>
<div>* agree on a unique ID for the summary page of each crystaleye [==CIF data_ block]. Perhaps work towards this being a DOI</div>
<div>
<div>* extract the bibliographic info from the IUCr site [This is similar to the current CIF spidering]. This would be a wonderful resource for bibliometrics with a closed group of 7000 extremely similar papers from all round the world. We could do time, geographic, subject metrics, etc.</div>
<div>* extract the supplemental info from the IUCr site [This is similar to the current CIF spidering]</div>* parse the Experimental section from the paper using ChemicalTagger (Lezan et al) into CML. This works already!! (see below)</div>
<div>* create a LinkedOpenData Object for the information and link to Wikepedia, Pubchem, etc. - anywhere that suports LOD.</div>
<div> </div>
<div>The mechanics are that we would run a spider on Acta E and creat a bibliographic feed and a suppdata feed. Na Li would take the bibliographic feed and extract disambiguated authors in RDF. </div>
<div>We will run a Chemicaltagger service and the experimental will go into that and be emitted as CML+RDF. This will go back into the triplestore.</div>
<div> </div>
<div>============</div>
<div>Example</div>
<div>To a solution of ethyl 3-{5-[(methylsulfonyloxy)methyl]isoxazol-3-yl}-2-phenyl /H/-pyrazolo[1,5-a]pyridine-5-carboxylate (Meng /et al./, 2010) (0.33 g, 0.75 mmol) in THF (20 ml) was added diethylamine (0.22 ml, 2.25 mmol). The mixture was stirred for 12 h. Water and dichloromethane were added in turn and stirred, and layers were separated. The aqueous layer was back-extracted with dichloromethane. The combined organics were washed with brine, dried over sodium sulfate, filtered and concentrated. The residue was purified by column chromatography (yield 89%). The crystals of (I) were obtained from a hexane-ethyl acetate-dichloromethane </div>
<div>(3:1:1, /v///v///v/) solution by slow evaporation at room temperature (m.p. 363–364 K).</div>
<div> </div>
<div>Result:</div>
<div>
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">Document</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">Sentence</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">PrepPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">TO</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>To</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">TO</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NounPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">DT</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>a</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">DT</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NN-CHEMENTITY</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>solution</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NN-CHEMENTITY</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">PrepPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">IN-OF</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>of</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">IN-OF</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NounPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">MOLECULE</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">OSCARCM</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>ethyl</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>3-{5-[(methylsulfonyloxy)methyl]isoxazol-3-yl}-2-phenyl</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>H-pyrazolo[1,5-a]pyridine-5-carboxylate</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">OSCARCM</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">MIXTURE</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">_-LRB-</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>(</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">_-LRB-</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NNP</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>Meng</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NNP</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">FW</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>et</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">FW</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">FW</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>al.</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">FW</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">COMMA</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>,</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">COMMA</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>2010</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">_-RRB-</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>)</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">_-RRB-</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">MIXTURE</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">QUANTITY</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">_-LRB-</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>(</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">_-LRB-</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">MASS</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>0.33</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NN-MASS</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>g</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NN-MASS</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">MASS</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">COMMA</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>,</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">COMMA</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">AMOUNT</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>0.75</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NN-AMOUNT</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>mmol</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NN-AMOUNT</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">AMOUNT</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">_-RRB-</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>)</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">_-RRB-</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">QUANTITY</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">MOLECULE</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">PrepPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">IN-IN</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>in</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">IN-IN</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">MOLECULE</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>THF</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">QUANTITY</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">_-LRB-</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>(</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">_-LRB-</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">VOLUME</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>20</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NN-VOL</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>ml</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NN-VOL</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">VOLUME</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">_-RRB-</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>)</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">_-RRB-</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">QUANTITY</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">MOLECULE</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">PrepPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NounPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">PrepPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NounPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">PrepPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">VerbPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">VBD</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>was</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">VBD</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">VB-ADD</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>added</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">VB-ADD</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">VerbPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NounPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">MOLECULE</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>diethylamine</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">OSCAR-CM</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">QUANTITY</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">_-LRB-</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>(</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">_-LRB-</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">VOLUME</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>0.22</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NN-VOL</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>ml</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NN-VOL</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">VOLUME</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">COMMA</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>,</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">COMMA</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em" class="c"><a class="b" onfocus="h()" onclick="return false" href="file:///C:/Users/pm286/AppData/Local/Temp/Temp1_crystal1_xml[1].zip/crystal1.xml#"><strong><font color="#ff0000" face="Courier New">-</font></strong></a> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">AMOUNT</font></span><span class="m"><font color="#0000ff">></font></span></div>
<div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>2.25</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">CD</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">NN-AMOUNT</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>mmol</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NN-AMOUNT</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">AMOUNT</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">_-RRB-</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>)</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">_-RRB-</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">QUANTITY</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">MOLECULE</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">NounPhrase</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div>
<div class="e">
<div style="TEXT-INDENT: -2em; MARGIN-LEFT: 1em"><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"><</font></span><span class="t"><font color="#990000">STOP</font></span><span class="m"><font color="#0000ff">></font></span><span class="tx"><strong>.</strong></span><span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">STOP</font></span><span class="m"><font color="#0000ff">></font></span> </div>
</div>
<div><span class="b"><strong><font color="#ff0000" face="Courier New"> </font></strong></span> <span class="m"><font color="#0000ff"></</font></span><span class="t"><font color="#990000">Sentence</font></span><span class="m"><font color="#0000ff">></font></span></div>
</div></div></div></div>
<div> </div>
<div>I think that is sensational. OPSIN is able to parse the name (there is a missing locant for the H; I assume 1H) into</div>
<div> </div>
<div><span class="tx"><strong>ethyl</strong></span><span class="m"><font color="#0000ff"> </font></span><span class="tx"><strong>3-{5-[(methylsulfonyloxy)methyl]isoxazol-3-yl}-2-phenyl-1</strong></span><span class="tx"><strong>H-pyrazolo[1,5-a]pyridine-5-carboxylate</strong></span></div>
<div><span class="tx"></span> </div>
<div>try this in <a href="http://opsin.ch.cam.ac.uk/">http://opsin.ch.cam.ac.uk/</a></div>
<div> </div>
<div>P.</div>
<div> </div>
<div><br>-- <br>Peter Murray-Rust<br>Reader in Molecular Informatics<br>Unilever Centre, Dep. Of Chemistry<br>University of Cambridge<br>CB2 1EW, UK<br>+44-1223-763069<br></div>