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- Title
Pitfalls in the application of statistics to chemical data: the determination of the partition ratio Kow as a case in point.
- Authors
Mackay, Don; Myland, Jan C.; Oldham, Keith B.; Parnis, J. Mark
- Abstract
Nowadays those who make replicate measurements of physicochemical properties usually employ spreadsheets or handheld devices to perform averaging and other statistical operations. Using the determination of a partition ratio as an exemplary procedure, and employing statistical simulation, we examine errors that can arise by unthinking reliance on “clicking”. Alternative, more soundly based, procedures are advocated. A serendipitous result is that the logarithm of a partition ratio behaves statistically much better than expected.
- Subjects
CHEMICAL engineering; GAUSSIAN distribution; PARTITION coefficient (Chemistry); AVERAGING principle; HYDROPHOBIC surfaces
- Publication
Journal of Mathematical Chemistry, 2018, Vol 56, Issue 5, p1407
- ISSN
0259-9791
- Publication type
Article
- DOI
10.1007/s10910-018-0862-0