Premium
Polynomial method of molecular isotopic abundance calculations: a computational note
Author(s) -
Datta B. P.
Publication year - 1997
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/(sici)1097-0231(19971030)11:16<1767::aid-rcm23>3.0.co;2-d
Subject(s) - chemistry , natural abundance , polynomial , abundance (ecology) , polynomial expansion , set (abstract data type) , isotope , stoichiometry , molecule , computational chemistry , organic chemistry , mass spectrometry , mathematics , nuclear physics , chromatography , mathematical analysis , physics , ecology , biology , computer science , programming language
The exact abundances of isotopically labeled molecules of any given stoichiometry are calculated via the method of polynomial expansion of elemental isotopic abundance terms. The program‐size for a polynomial expansion, viz. (Σ N i =1 x i ) q , is known to be decided by the number, N , of variables. In this paper we present, however, a new set of arguments which makes the program‐size independent of N . The new program can execute a sum of any number of variables ( x i ) and hence is a general one. Using our program, the results obtained, viz. the predicted abundance patterns of molecular assemblies due to a hypothetical element ‘ X ’, having more than ten stable isotopes, are presented here. © 1997 John Wiley & Sons, Ltd.