Table 2 Examples of approaches to chemical Identification.
From: Communication and re-use of chemical information in bioscience
Prose description | More precise suggested naming using the CML[5] approach | Type of information |
|---|---|---|
Acetaldehyde has a general narcotic action | <p><cml:molecule> <cml:identifier convention="iupac:inchi">1/C2H4O/c1-2-3/h2H,1H3</cml:identifier> <cml:identifier convention="pubchem:CID">177</cml:identifier> </cml:molecule> has a ...</p> | precise, redundant |
Benzo(a)pyrene is a potent mutagen and carcinogen | <p><cml:molecule><cml:identifier convention="pubchem:CID">2336</cm l:identifier></cml:molecule> is a ...</p> | precise |
glycine (1 mmol) was added ... | <p><cml:molecule title="glycine"><cml:identifier convention="iupac:inchi">1/C2H5NO 2/c3-1-2(4)5/h1,3H2,(H,4,5)</cml: identifier></cml:molecule> is a ...</p> | hydrogens mobile |
calculations on glycine zwitterion... | <p><cml:molecule title="g><cml:identifier convention="pubchem:CID">InChI=1/C2H5NO2/c3-1-2(4)5/h1H3,3H2</cml: identifier></cml:molecule> is a ...</p> | hydrogens precise |
... a monosaccharide transporter... | <p>a <cml:molecule title="monosaccharide"><cml:ident ifier convention="iupac:carbohydrate">2 -Carb-2</cml:identifier></cml:mol ecule> transporter ...</p> | Data |