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The computer processing and interpretation of mass spectral information. V—generation of a table of isotopic spectra of structural fragments

✍ Scribed by Yu. N. Sukharev; N. S. Molgachova; Yu. S. Nekrasov

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
209 KB
Volume
16
Category
Article
ISSN
1076-5174

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✦ Synopsis

Abstract

A package of dialogue programs intended for generation of isotopic spectra from specified elemental compositions containing any number of elements is described. Structural fragments (super‐elements), once in the table, acquire the status of a separate chemical element. All operations with super‐elements are analogous to those with polyisotopic elements of the periodic table. The user can modify the table at his discretion to suit his purpose. The table increases the flexibility of interactive data processing programs and thus the dialogue is made to approach the natural chemist's language. The programs written in FORTRAN IV are intended for a minicomputer with a core memory of about 24 K words.

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The computer processing and interpretati
The computer processing and interpretation of mass spectral information. II—computation of the degree of isotope labelling in organic compounds
✍ Yu. N. Sukharev; Yu. S. Nekrasov 📂 Article 📅 1976 🏛 John Wiley and Sons 🌐 English ⚖ 209 KB

## Abstract The program ISOMETA which processes the low resulution mass spectra and determines the degree of labelling in the molecular and fragment ions is described. The degree of labelling for any stable isotope (D, 13C, 15N, 18O, etc.) in compounds of known molecular formulae can be estimated.