Premium
How to get wrong results from good experimental data: a survey of incorrect applications of regression
Author(s) -
Exner Otto
Publication year - 1997
Publication title -
journal of physical organic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.325
H-Index - 66
eISSN - 1099-1395
pISSN - 0894-3230
DOI - 10.1002/(sici)1099-1395(199711)10:11<797::aid-pca951>3.0.co;2-k
Subject(s) - chemistry , thermochemistry , moment (physics) , ionization , dipole , regression , point (geometry) , resonance (particle physics) , statistical physics , computational chemistry , theoretical physics , statistics , atomic physics , quantum mechanics , mathematics , physics , ion , geometry , organic chemistry
Examples are given from older and more recent literature (kinetics, ionization equilibria, complex formation in solution, dipole moment determination, thermochemistry, resonance energies, NMR shifts, photoelectron spectroscopy) where experimental data were processed in an incorrect way from the point of view of statistics. The results were more or less biased, sometimes completely wrong. Corrected procedures, based entirely on the least‐squares method, are reported; in several cases methods are proposed. Some hints are given as to how these mistakes can be avoided, how they can be revealed in the literature and how the literature data can be recalculated: the last task is the most difficult. © 1997 John Wiley & Sons, Ltd.