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cpanse / uvpd

Ultra HRMS in combination with UVPD fragmentation for enhanced structural identification of organic micropollutants
https://doi.org/10.3390/molecules25184189
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add ground truth data set #3

Closed cpanse closed 6 years ago

cpanse commented 6 years ago

just to evaluate the clustering

andreamizzi commented 6 years ago

Metolachlor CCc1cccc(c1N(C(C)COC)C(=O)CCl)C Metolachlor ESA O=S(=O)(O)CC(=O)N(C(C)COC)c1c(CC)cccc1C Clofibric acid CC(C)(Oc1ccc(Cl)cc1)C(=O)O Carbamazepine N1(c2c(cccc2)C=Cc2c1cccc2)C(=O)N Carbamazepine-10,11-epoxide NC(=O)N1c2ccccc2C2OC2c2ccccc12 Carbamazepine-9-carboxaldehyde NC(=O)N1c2ccccc2C(C=O)c2ccccc12

On Fri, Apr 6, 2018 at 11:52 AM, Christian Panse notifications@github.com wrote:

Assigned #3 https://github.com/cpanse/UVPD/issues/3 to @andreamizzi https://github.com/andreamizzi.

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