Analysis of Translational diffusion data
What Does it DO?
It takes an input file of the gradient strength (%value) and the Io/I
value and creates a plot with a linear regression analysis.
Output is in a user defined file and also graphical using XMGR
Input file format:
The programme will ask for a single file with the following information:
Gradient % used Io/I
10
1.02
20
1.012
30
1.28
40
1.56
60
2.66
80
5.91
95
12.44
Note I decided to use Io/I as an input since this parameter is easy to
obtain from the dual option in XWINMMR
Usage:
To run programme simply type:
caldif.sh and respond to the questions
the programme will run automatically if it is set up for your machine.
If not see me.
Some Notes:
XMGR should be installed for the regression to work
At the moment the maximum gradient strength is set to 33 as measured by
Li Yan.
If this changes the scripts need to be altered. I might make this an
input option if there is a need.
Example of Output:
Graphical Output:
ON exiting XMGR the following results file is produced:
Number of
observations
= 7
Mean of independent
variable
= 447123.5
Mean of dependent
variable
= 0.8570247
Standard dev. of ind.
variable =
484029.6
Standard dev. of dep.
variable =
0.9649201
Correlation
coefficient
= 0.9994118
Regression coefficient
(SLOPE) =
1.992342e-06
Standard error of
coefficient
= 3.057339e-08
t - value for
coefficient
= 65.1659
Regression constant
(INTERCEPT) =
-0.03379829
Standard error of
constant
= 0.01935406
t - value for
constant
= -1.746315
Analysis of variance
Source
d.f Sum of squares Mean
Square F
Regression
1 5.579855
5.579855 4246.594
Residual
5 0.0065698 0.00131396
Total
6 5.586425
y = -0.033798 + 1.9923e-06 x
Regression of set 0 results to set
DOWNLOAD THE FILES