Computer program provides a means of rapid data reduction of mass spectrograph data. The methods used are suited to mechanization on a digital computer since they consist of the systematic search of a large amount of tabular data and the unknown

Shores, J. P.

English

NASA Technical Reports Server

May 1969
	
Brief 69-10134 
NASA TECH BRIEF	 No zi 
NASA Tech Briefs are issued to summarize specific innovations derived from the U.S. space program, 
to encourage their commercial application. Copies are available to the public at 15 cents each 
from the Clearinghouse for Federal Scientific and Technical Information, Springfield, Virginia 22151. 
Mass Spectograph Analysis 
.
The problem: 
The quantitative analysis of mass spectral data is a 
tedious and time consuming chore. When the mixture 
represented by the spectrum is complex or the con-
stituents are not known, the analysis may become 
overwhelming if hand reductions are attempted. 
The solution: 
The methods used in such analyses are ideally 
suited to mechanization on a digital computer since 
they consist of the systematic search of a large 
amount of tabular data and the unknown spectra. This 
program provides a means of rapiddata reduction of 
mass spectrograph data. 
How it's done: 
An elimination process is used to compare the un-
known sample spectra with the spectra of 1519 
organic compounds. Likely candidates are retained 
and a detailed analysis is constructed by subtraction 
and renormalization process. The resulting combina-
tions of spectra are output for the user's inspection. 
The method of successive subtractions, where 
neither the number of components nor their identities 
are known, is applied after two preliminary reduc-
tions are carried out. In the first reduction, the tabu-
lated mass spectrograph data for a large number of 
gases are scanned, and all gases having peaks at mass 
numbers higher than the heaviest observed fraction in 
the unknown spectrum are eliminated. A second re-
duction in the number of possible constituents is made 
by rejecting all gases having a principal peak at mass 
numbers which, in the unknown spectrum, are less 
than one unit high. After execution of the two pre-
liminary reductions the analysis follows a schematic 
technique to compare gases in reducing the spectrum 
by successive subtractions. Qualitative results are 
yielded, but for a given set of mass spectrograph data 
there is not necessarily a unique set of gases. The 
problem becomes one of searching for likely combi-
nations of gases. 
Samples are tested against other gases in the library 
and paths of analysis are created. The program is pro-
vided with a generous amount of output in order to 
facilitate the tracing of each path of analysis. The 
gases in the library are organized according to a serial 
list, all redundancies are eliminated, and the serial 
numbers are retained for the library. 
Notes: 
1. This program is written in FORTRAN IV lan-
guage for use on the UNIVAC 1107/1108 system. 
2. The program makes use of NASA serial numbers 
in its output. A list is provided in the documen-
tation. 
3. Inquiries concerning this innovation may be di-
rected to:
COSMIC 
Computer Center 
University of Georgia 
Athens, Georgia 30601 
Reference: B69-10134 
Patent status: 
No patent action is contemplated by NASA. 
Source: J. P. Shores 
(MSC- 13239) 
Category 06 
This document was prepared under the sponsorship of the National 
Aeronautics and Space Administration. Neither the United States 
Government nor any person acting on behalf of the United States
Government assumes any liability resulting from the use of the 
information contained in this document, or warrants that such use 
will be free from privately owned rights.
https://ntrs.nasa.gov/search.jsp?R=19690000134 2020-03-16T17:58:15+00:00Z


Mass spectograph analysis

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