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A publicly available crystallisation data set and its application in machine learning

Abstract:

We present here the crystallisation outcomes for 319 publicly available compounds in up to 18 different solvents spread over 5,710 individual single solvent evaporation trials. The recorded data is part of a much larger, corresponding in-house data base and includes both positive as well as negative crystallisation outcomes. Such data can be used for statistical analyses of solvent performances, machine learning approaches or to investigate the crystallisation behaviour in structurally simila...

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Publication status:
Published
Peer review status:
Peer reviewed
Version:
Accepted manuscript

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Publisher copy:
10.1039/C7CE00738H

Authors


Pillong, M More by this author
Piechon, P More by this author
More by this author
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
More by this author
Department:
Oxford, MPLS, Chemistry, Inorganic Chemistry
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Publisher:
Royal Society of Chemistry Publisher's website
Journal:
CrystEngComm Journal website
Volume:
19
Issue:
27
Pages:
3737-3745
Publication date:
2017-05-31
Acceptance date:
2017-05-30
DOI:
EISSN:
1466-8033
Pubs id:
pubs:697709
URN:
uri:9de26c89-67a6-4875-aa39-fc85f439ce03
UUID:
uuid:9de26c89-67a6-4875-aa39-fc85f439ce03
Local pid:
pubs:697709

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