hr2 folder has another readme for hr2[n-3].
For now, it is the best place to start.CHOFIT3_min is a supplement to my paper.
Anal chem is romeo white (with 1 year embargo), so I haven't uploaded to ResearchGate yet.
###Details
CHOFIT3 contains a faster algorithm for calculating the formula from exact mass for ultrahigh resolution mass spectrometry (< 1 ppm error).
hr2 is similiar program, but written in c++ instead of freepascal.
2014-11-26 - User-NG: Created repository 2015-08-15 - ngreen-gt: Added CHOFIT3_min.pas, a stripped down version of CHOFIT3. It is a supplement to the Analytical Chemistry paper. 2015-09-19 - ngreen-gt: Added hr2 folder.
###CHOFIT3_min.pas (Version 1) Formula calculator with limited user settings. Converts mass list to formulae.
ex. Mass List (ex. 590.232 Da, 592.343 Da) >>> Formulae (ex. C20 H28 O16, C24 H28)
- Compiled in FreePascal (newest compiler at FreePascal.org)
- Non-GUI version. Syntax for command prompt (Win) "CHOFIT3_min " *The input file must be .dat and output files are automatically .out
- Input text file contain one mass per line. Mass must be ion mass (charge = -1).
- Limited user settings (ex. error = 0.4 ppm, charge = -1). Further details are in .pas file.