Modelling the property of compounds from structure: statistical methods for models validation
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CONTRIBUTORS:
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JOURNAL:
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Environmental Chemistry Letters,
6(3),
175 -
181.
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YEAR:
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2008
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PUB TYPE:
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Journal Article
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SUBJECT(S):
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chemistry - computational; mathematics - modeling; mathematics - statistics; research - evaluation; research - methodology
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DISCIPLINE:
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Chemistry
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HTTP:
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http://dx.doi.org/10.1007/s10311-007-0119-9
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LANGUAGE:
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English
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PUB ID:
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103-444-371
(Last edited on
2008/08/03 05:03:15 GMT-6)
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SPONSOR(S):
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ABSTRACT:
This study discusses some statistical methods used in quantitative structure-property relationships model’s validation and comparison. The paper also introduces a series of online tools for model’s validation. The implemented diagnostic tool that incorporated analytical approaches are exemplified on a series of models which estimate and predict the boiling points of a sample of 73 alkanes. The used parameters and methods are presented, and some reference values are provided.
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STATISTICS
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