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SOLVECHN.DOC
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1993-03-29
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Documentation for SolveCHN version 1.4
--------------------------------------
SolveCHN is distributed as shareware. You are authorized to evaluate this
program for thirty (30) days in order to determine whether it is suitable for
your needs. After this, you are required to submit a registration fee of $20
US for a single user. Corporations may want to consider a site license for
$250 US. Registered users will receive the latest version and point release
upgrades free of charge.
Registration fees may be sent to: Coments, suggestions for new features
Andrew Williams and bug reports (!?) may be sent by
5 Research Parkway mail to the address shown,
Wallingford, CT 06492 CIS 70724, 3556 or Internet:
williamsa@delphi.com
(Previous versions were not available to the public.)
Operating Environments
----------------------
SolveCHN, in its various versions (see below), is compiled as a text-based DOS
application for the IBM PC and compatible computers in order to allow the
largest number of users to take advantage of it. It has been tested under
OS/2 2.0 as a DOS application in both full screen and windowed DOS sessions.
It has also been tested as a DOS application running under Microsoft Windows
3.0/3.1 in standard mode as a full screen DOS application and in enhanced mode
as a full screen or windowed DOS application. It behaves well under any of
these enviroments. In fact it will run in as little as 128k of RAM under DOS,
OS/2 2.0 or Microsoft Windows.
General Instructions
--------------------
SolveCHN is designed to automate the tedious process of figuring out the
composition of a freebase / salt / solvate combination. Traditionally this
has been done by manually plugging values into a spreadsheet or other number
cruncher, viewing the results and adjusting accordingly until a solution is
found.
SolveCHN removes the drudgery from this process by asking for some simple
parameters:
Base: The empirical formula of the freebase
Salt: The empirical formula of the salt
Solvate: The empirical formula of the solvate
Note when entering formulas that if there is only one atom of any
particular type this must be specified. Thus the formula C12H23N3O1
is accepted while C12H23N3O will generate an error. Upper and/or
lower case is accepted. **THE TOTAL NUMBER OF ANY GIVEN ATOM MUST BE
SUMMED.** For example, C2H5O1H1 as the formula for ethanol will
generate erroneous results. It should be entered as C2H6O1.
Experimental %C: The %C found by combustion analysis
Experimental %H: The %H found by combustion analysis
Experimental %N: The %N found by combustion analysis
The upper limit for the 'salt factor':
The maximum amount of the salt (acid) component to be
considered.
The upper limit for the 'solvate factor':
The maximum amount of the solvate component to be considered.
The lower limit for the 'salt factor':
The minimum amount of the salt component to be considered.
The lower limit for the 'solvate factor':
The minimum amount of the solvate component to be considered.
The accuracy desired:
Traditionally, 0.4% has been regarded as proof of elemental
composition. If a solution is found with this accuracy
requirement, a better solution may be found with a more
stringent requirement for accuracy.
SolveCHN was designed for organic substrates, and does not support transition
metals, lanthanides, actinides, etc. as valid atoms. This will be changed in
a "soon to be released" version so that all atoms are recognized. To be
explicit, the following atoms are currently supported:
Carbon Oxygen Fluorine Lithium Silicon
Hydrogen Sulfur Chlorine Sodium Phosphorous
Nitrogen Bromine Potassium Selenium
Iodine Calcium
After these parameters are entered, the program begins to test all possible
salt and solvate combinations in a methodical fashion until the accuracy
requirements are met, or until the upper limits are reached. This can take a
minute or two depending upon several factors:
1) most importantly, the speed of your microprocessor
2) the version of the program you are running and the presence of a
math coprocessor (see below)
3) the upper limits themselves
While these somewhat time-consuming calculations are taking place, a mistake
in input might be recognized. Accordingly, it is possible to abort the
calculations by pressing any key while they are proceeding. A message
indicating that the calculations were interrupted is shown. The options to
edit the existing entries, enter a new entry or quit the program are then
presented. These options are also available when a solution is found or the
upper limits are reached.
Editing the existing (or brand new) entries is designed to be as easy as
possible. The editing function is in 'insert' mode by default; that is, a
character is inserted into the formula at the cursor position without
disrupting the rest of the formula or number. The standard left, right, up
and down arrow, home, end, delete, tab and backspace keys are implemented.
The F1 key brings up context-sensitive help while entering or editing an
entry. The F9 key causes the program to jump to the calculation phase using
the existing entries. For example, if no solution is found on the first try
and a mistake in input is recognized, only the incorrect entry need be
modified. Pressing the F9 key then proceeds immediately to the calculation
phase. In addition, the ESCape key will abort the program while editing any
entry.
SolveCHN was designed to be small, fast and unobtrusive. This is one reason
that it does not change your DOS screen colors or use a graphical interface.
Presently, SolveCHN does not attempt to globally optimize the salt / solvate
combination for accuracy. This provides the fastest possible feedback on
whether a 'hit' will be found. Future revisions may include this feature
depending upon user demand. Porting SolveCHN to enviroments other than DOS
is under consideration.
Main Processor and Math Coprocessor Support
-------------------------------------------
The SLVCHN.ZIP file should contain the files noted in the CONTENTS.TXT
file. If it does not, contact the sysop of the BBS where you obtained the
file or contact the author on CompuServe: 70724,3556.
SolveCHN is designed to run on all IBM-compatible personal computers, from
those based on the 8088 to i486 microprocessors. SolveCHN uses extensive
floating-point mathematics. SOLVECHN.EXE can emulate an 80x87 math
coprocessor in software, but this causes slower execution and necessitates a
larger file size for the executable. Personally, I like maximum performance
at minimal hard drive space, so there are several versions of the program
included. To obtain optimal performance, you should use the version designed
for your machine as shown below:
For 8088 or 8086 machines with no math coprocessor, rename
SOLVECHN.086 to SOLVECHN.EXE and type SOLVECHN to run the program.
For 8088 or 8086 machines with an 8087 math coprocessor, rename
SOLVECHN.087 to SOLVECHN.EXE and type SOLVECHN to run the program.
For 80286 or higher machines with no math coprocessor, rename
SOLVECHN.286 to SOLVECHN.EXE and type SOLVECHN to run the program.
For 80286 or higher machines with an 80287 or higher math
coprocessor, rename SOLVECHN.287 to SOLVECHN.EXE and type SOLVECHN
to run the program.
Note: i486SX based systems do not have a math coprocessor unless they have
been upgraded. i486DX systems have an integrated math coprocessor.