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The use of Brauman's least squares approach for the quantification of deuterated chlorophenols
Author(s) -
Korzekwa Kenneth,
Howald William N.,
Trager William F.
Publication year - 1990
Publication title -
biomedical and environmental mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.475
H-Index - 121
eISSN - 1096-9888
pISSN - 0887-6134
DOI - 10.1002/bms.1200190402
Subject(s) - chemistry , mass spectrometry , deuterium , ion , replicate , analytical chemistry (journal) , partial least squares regression , chromatography , mathematics , statistics , physics , organic chemistry , quantum mechanics
The least squares method for the solution of ion overlap problems in quantitative mass spectrometry first introduced by Brauman 1,2 was used to quantify isotopic mixtures of chlorophenol derivatives. The samples analyzed consisted of the chlorophenols resulting from the cytochrome P‐450 mediated oxidation of isotopic mixtures of chlorobenzenes, and were analyzed on a VG‐7070 double‐focusing mass spectrometer. The application of this method is described and its advantages are highlighted. In some instances the use of the least squares methods resulted in smaller standard deviations of the means of replicate analyses. Significant features of the technique include its simplicity of use, the universality of its application to all cases of ion overlap and its inherent ability to detect erroneous data, e.g. that due to the presence of impurities or mass spectral parameter variation.