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1996-01-30
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Information is available on:
Entering Molecular Formulae
_________________________________________________
Note that if any read me files are supplied
as part of this application, they may have
more recent information than is contained
in this file.
IsoMass is ⌐ Chris Johnson, 1992
_________________________________________________
Entering Molecular Formulae
The molecular formula is entered using chemical
symbols in as near a natural manner as possible
within the constraints of the standard WIMP
interface. The program uses the normal chemical
symbols for the elements. The case of the letters
is important, eg chlorine must be Cl. The formula
is entered in a single line and may contain up to
254 characters. The text in the icon will scroll
as necessary when the length becomes too big for
the display. As an example benzene would be
entered as C6H6. The program checks through the
formula for symbols it recognises, using the
numbers as separators of the symbols. When only
one atom of a particular element is present then
it is essential to enter the figure one, eg
methane would be entered as C1H4.
This version of the program allows a maximum of
99 atoms of any particular element. There is also
a limit on the overall number of atoms in the
molecule, which depends upon the number of
isotopes of each element, allowing up to 250
different isotopic masses in total. Contact the
author if you run into problems.
When <RETURN> is pressed or the Calculate button
is pressed, then the calculation is carried out,
and the results are displayed, both as a listing
of the data and as a bargraph.
Clicking MENU leads to further options. The
threshold intensity, below which peaks will be
ignored, can be changed, as can the number of
significant figures used to display the data. The
data can be listed as fraction of total intensity,
relative to the largest peak set to 100, or can be
normalised relative to any value (see below).
Normalise
This leads to a dialogue box that allows you to
set the intensity of a particular mass to any
arbitrary value, typically 100. The intensities of
all the other peaks are scaled accordingly. You
may also choose to let the program simply set the
largest peak to 100.
Save data
This leads to standard "saveas" dialogue boxes
which allow the data to be saved either as a
simple text file, or in MSPlotter format, which is
an application for the production of high quality
mass spec bargraphs. IsoMass supports RAM transfer
for saving direct into applications such as Edit
or MSPlotter.
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