r9872 - /1.3/sample_scripts/consistency_tests.py -- November 18, 2009 - 16:58

Author: semor
Date: Wed Nov 18 16:58:50 2009
New Revision: 9872

URL: http://svn.gna.org/viewcvs/relax?rev=9872&view=rev
Log:
Added references and instructions in the sample script for consistency 
testing.

This is as proposed by Edward in a post at:
https://mail.gna.org/public/relax-devel/2009-11/msg00034.html
(Message-id: <7f080ed10911180653w6b59b40dn1e8f715d9b718fd5@xxxxxxxxxxxxxx>)


Modified:
    1.3/sample_scripts/consistency_tests.py

Modified: 1.3/sample_scripts/consistency_tests.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/sample_scripts/consistency_tests.py?rev=9872&r1=9871&r2=9872&view=diff
==============================================================================
--- 1.3/sample_scripts/consistency_tests.py (original)
+++ 1.3/sample_scripts/consistency_tests.py Wed Nov 18 16:58:50 2009
@@ -20,8 +20,35 @@
 #                                                                            
 #
 
###############################################################################
 
-# Script for consistency testing.
-#######################################################################
+""" Script for consistency testing.
+
+Severe artifacts can be introduced if model-free analysis is performed from 
inconsistent multiple magnetic field datasets. The use of simple tests as 
validation tools for the consistency assessment can help avoid such problems 
in order to extract more reliable information from spin relaxation 
experiments. In particular, these tests are useful for detecting 
inconsistencies arising from R2 data. Since such inconsistencies can yield 
artifactual Rex parameters within model-free analysis, these tests should be 
use routinely prior to any analysis such as model-free calculations.
+
+This script will allow one to calculate values for the three consistency 
tests J(0), F_eta and F_R2. Once this is done, qualitative analysis can be 
performed by comparing values obtained at different magnetic fields. 
Correlation plots and histograms are useful tools for such comparison, such 
as presented in Morin & Gagne (2009a) J. Biomol. NMR, 45: 361-372.
+
+
+References
+==========
+
+The description of the consistency testing approach:
+
+    Morin & Gagne (2009a) Simple tests for the validation of multiple field 
spin relaxation data. J. Biomol. NMR, 45: 361-372.
+
+The origins of the equations used in the approach:
+
+    J(0):
+        Farrow et al. (1995) Spectral density function mapping using 15N 
relaxation data exclusively. J. Biomol. NMR, 6: 153-162.
+
+    F_eta:
+        Fushman et al. (1998) Direct measurement of 15N chemical shift 
anisotropy in solution. J. Am. Chem. Soc., 120: 10947–10952.
+
+    F_R2:
+        Fushman et al. (1998) Direct measurement of 15N chemical shift 
anisotropy in solution. J. Am. Chem. Soc., 120: 10947–10952.
+
+A study where consistency tests were used:
+
+    Morin & Gagne (2009) NMR dynamics of PSE-4 beta-lactamase: An interplay 
of ps-ns order and us-ms motions in the active site. Biophys. J., 96: 
4681-4691.
+"""
 
 # Create the run.
 name = 'consistency'