Online Demo

ChemDataExtractor v2 can extract any physical or experimental property from text.

This demo has been configured to extract hierarchies of crystallographic data, as described in our publication. It extracts 18 crystallographic properties, alongside with metadata, chemical information, definitions and table standardization.

The text input works with 41 different property-models. See the example for some inspiration of what it can do.

This demo works best with the XML and HTML versions of journal articles published by Elsevier and the RSC. First, download the paper from the publisher using your credentials, then upload here.

Browse for file…
Check out this paragraph of made-up text:

Boc-4-piperidone has a melting point of 73-77 °C, according to ChemSpider. It has a density of 129.1 gcm-3. Completely unrelated, caffeine has a refractive index of 1.679. Let's use this spot to look at the bandgap, Ω. If we use a different material, such as SiO2 (L1), with a high Ω of 2.332(11) meV, at a thickness of 35 pm we can get good results.

This also works for complicated properties. For L1, the electron mobility is ≤ 1400 cm2V-1s-1.

Several compounds in one sentence are no issue either. We measured methane, propane, and butane, at a wavelength of 100 Å, 120 Å, and 130 Å, respectively.

Note: You can try 45 other properties like that, or build models quickly yourself. It's just 3-5 lines of code per model!

Show Results
Example 1
M D Brown et al., Dalton Trans. (2003), 857-865, 10.1039/b210458j

Primary and secondary coordination of crown ethers to scandium(III). Synthesis, properties and structures of the reaction products of ScCl3(thf)3, ScCl3·6H2O and Sc(NO3)3·5H2O with crown ethers

Reproduced with permission from the Royal Society of Chemistry.

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Example 2
I Kinoshita et al., Dalton Trans. (2003), 1993-2003, 10.1039/b210420m

Design and synthesis of copper complexes of novel ligands based on the pyridine thiolate group

Reproduced with permission from the Royal Society of Chemistry.

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Example 3
J J Holstein et al., CrystEngComm (2012), 2520-2531, 10.1039/c1ce05966a

Electrostatic properties of nine fluoroquinolone antibiotics derived directly from their crystal structure refinements

Reproduced with permission from the Royal Society of Chemistry.

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Example 4
J R Miecznikowski et al., Dalton Trans. (2003), 831-838, 10.1039/b210784h

Outer sphere anion participation can modify the mechanism for conformer interconversion in Pd pincer complexes

Reproduced with permission from the Royal Society of Chemistry.

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