datasw Files

DATASW analyses data from inline HPLC-SAXS experiments. The subtracted data files
must have a common starting identifier and a consequent NUMBER. Currently DATASW 
supports data naming formats used at BM29 (ESRF, Grenoble), P12 (DESY, Hamburg)
and SWING (Soleil, Paris) beamlines. 

Consequent files (according to the NUMBER) are averaged using a user-specified
size of a sliding window (default=1 - files are renamed). DATASW can detect well
separated peak(s), creating two files - an average over all curves in the peak and
an average over frames proximal to the peak maximum. MW is estimated from the Porod 
volume and the volume of correlation. In case of oligomerization-prone samples, 
peak detection can be switched off ('--npd' option) to calculate MW for 
all data frames, where Rg can be estimated. In such cases, additional option may  
need to be used (--s-4) to force I(s) ~ s^-4 decay for correct MW calculation 
from volume of correlation. 


INSTALLATION AND RUNNING: 
DATASW requires an installation of the ATSAS package (v. 2.5.2 or >)[1] and 
GNUPLOT[2]. DATASW executable has to be put in the location on the system
PATH, e.g. ATSAS installation directory. Then in the terminal type 'datasw'
or click on 'datasw.exe' in the folder.


EXAMPLES:
datasw.exe -dir C:\Sync_data\SWING\b6wt -id Sub_pB6WT --rg --sws 3
Average data frames with a sliding window of 3 for all files starting with 
'Sub_pB6WT' in directory (C:\Sync_data\SWING\b6wt). Calculate Rg and I0.

datasw.exe -dir ALL --id hplc --rg --mw 
Rename data frames starting with 'hplc' in every directory and '1d' 
subdirectory of the current folder. Calculate Rg, I0 and MW from Porod volume 
and volume of correlation. 


CAVEATS:
- DATASW generates a figure reflecting calculated parameters. It is possible
to adjust plot parameters by modifying 'gnucmd.tmp' file and executing 
'gnuplot gnucmd.tmd' command.  
- On Windows, GNUPLOT should be installed in directory without spaces, e.g,
C:\installed\gnuplot. 
- If DATASW can't read the subtracted files, it can be due to changes in file naming
format at the beamline. Please, contact the developer in this case. 

REFERENCES:
[1] http://www.embl-hamburg.de/biosaxs/download.html
[2] http://gnuplot.info/