Recent changes to NucProp

NucProp modified by A. Smith

A. Smith — Sat, 11 Nov 2017 14:24:09 -0000

--- v10
+++ v11
@@ -30,4 +30,4 @@
     info.Nuc1='2H';       %Specify 2H instead of 1H
     info.R1.Nuc1={'2H','1H'};    %Specify different coupled nuclei

-[Nucear properties](/p/difrate/wiki/ExpSet)
+[Experimental settings](/p/difrate/wiki/ExpSet)

NucProp modified by A. Smith

A. Smith — Sat, 11 Nov 2017 14:23:49 -0000

--- v9
+++ v10
@@ -29,3 +29,5 @@

     info.Nuc1='2H';       %Specify 2H instead of 1H
     info.R1.Nuc1={'2H','1H'};    %Specify different coupled nuclei
+    
+[Nucear properties](/p/difrate/wiki/ExpSet)

NucProp modified by A. Smith

A. Smith — Mon, 06 Nov 2017 17:45:29 -0000

--- v8
+++ v9
@@ -25,7 +25,7 @@
     info.R1.Nuc={'15N','13C'}
     info.R1.CSA=[100 25];
     info.R1.dHX=[22000 44000];
-Finally, by default ‘calc_rates’ assumes the dipole coupling is to a proton (1H). This may be overridden by specifying the ‘info.Nuc1’ field.
+Finally, by default ‘calc_rates’ assumes the dipole coupling is to a proton (_{1H). This may be overridden by specifying the ‘info.Nuc1’ field.

     info.Nuc1='2H';       %Specify 2H instead of 1H
     info.R1.Nuc1={'2H','1H'};    %Specify different coupled nuclei}

NucProp modified by A. Smith

A. Smith — Mon, 06 Nov 2017 17:45:05 -0000

--- v7
+++ v8
@@ -1,8 +1,6 @@
 ## Nucleus properties (type, dipole, CSA)

-‘info’ is a structure variable containing information about the experiments to be used for dynamics analysis. First, one must specify the properties of the nucleus being relaxed: the type of nucleus, the size of dipole coupling (to a bonded 1H), and the size of the chemical shift anisotropy (CSA). These may be specified for all experiments or for individual experiments.
-5
-Backbone 15N, 13Cα, and 13CO have default settings so that one only needs to specify the nucleus. To simply use default settings, one sets:
+‘info’ is a structure variable containing information about the experiments to be used for dynamics analysis. First, one must specify the properties of the nucleus being relaxed: the type of nucleus, the size of dipole coupling (to a bonded 1H), and the size of the chemical shift anisotropy (CSA). These may be specified for all experiments or for individual experiments. Backbone 15N, 13Cα, and 13CO have default settings so that one only needs to specify the nucleus. To simply use default settings, one sets:

     info.Nuc='15N';       %Set to backbone '15N' defaults

@@ -18,11 +16,11 @@
      info.Nuc='13C';
      info.CSA=0;
      info.dHX=44766;
-One may also set different values for the nucleus, CSA, and dipole for separate experiments. For example, if one acquires 2 R1 experiments, then one could specify:
+One may also set different values for the nucleus, CSA, and dipole for separate experiments. For example, if one acquires 2 *R*₁ experiments, then one could specify:

     info.R1.Nuc={'15N','13CO'};   %Use a cell to contain the strings

-This will use the backbone 15N and 13CO defaults for the two R1 experiments. One may also specify the interactions separately:
+This will use the backbone 15N and 13CO defaults for the two *R*₁ experiments. One may also specify the interactions separately:

     info.R1.Nuc={'15N','13C'}
     info.R1.CSA=[100 25];

NucProp modified by A. Smith

A. Smith — Mon, 06 Nov 2017 17:34:30 -0000

--- v6
+++ v7
@@ -12,3 +12,22 @@
 ---------- | ---------- | ---------- | ------ | 
 Dipole      | -22945 Hz  | 44766 Hz | 0 Hz
 CSA     | 113 ppm      | 20 ppm | 155 ppm
+
+To override the defaults for all experiments (or specify CSA/dipole for a nucleus without defaults), one can specify:
+    
+     info.Nuc='13C';
+     info.CSA=0;
+     info.dHX=44766;
+One may also set different values for the nucleus, CSA, and dipole for separate experiments. For example, if one acquires 2 R1 experiments, then one could specify:
+
+    info.R1.Nuc={'15N','13CO'};   %Use a cell to contain the strings
+
+This will use the backbone 15N and 13CO defaults for the two R1 experiments. One may also specify the interactions separately:
+
+    info.R1.Nuc={'15N','13C'}
+    info.R1.CSA=[100 25];
+    info.R1.dHX=[22000 44000];
+Finally, by default ‘calc_rates’ assumes the dipole coupling is to a proton (1H). This may be overridden by specifying the ‘info.Nuc1’ field.
+
+    info.Nuc1='2H';       %Specify 2H instead of 1H
+    info.R1.Nuc1={'2H','1H'};    %Specify different coupled nuclei

NucProp modified by A. Smith

A. Smith — Mon, 06 Nov 2017 17:31:19 -0000

--- v5
+++ v6
@@ -7,13 +7,8 @@
     info.Nuc='15N';       %Set to backbone '15N' defaults

 The following table gives the defaults
-Header | Header | Header
-String | '15N' | '13Ca'|'13CO'
----------- | ---------- | ------ |-------
-Dipole      | -22945 Hz      | 44766 | 0 
-CSA      | 113 ppm       | 20 ppm | 155 ppm 

 String | 15N | 13Ca | 13CO
 ---------- | ---------- | ---------- | ------ | 
-Dipole      | -22945 Hz  | Cell | 0
-CSA     | Cell       | Cell | 155 ppm
+Dipole      | -22945 Hz  | 44766 Hz | 0 Hz
+CSA     | 113 ppm      | 20 ppm | 155 ppm

NucProp modified by A. Smith

A. Smith — Mon, 06 Nov 2017 17:30:45 -0000

--- v4
+++ v5
@@ -10,10 +10,10 @@
 Header | Header | Header
 String | '15N' | '13Ca'|'13CO'
 ---------- | ---------- | ------ |-------
-Dipole      | -22945       | 44766 | 0 
+Dipole      | -22945 Hz      | 44766 | 0 
 CSA      | 113 ppm       | 20 ppm | 155 ppm

-String | 15N | 13Ca
----------- | ---------- | ------ 
-Dipole      | Cell       | Cell 
-CSA     | Cell       | Cell 
+String | 15N | 13Ca | 13CO
+---------- | ---------- | ---------- | ------ | 
+Dipole      | -22945 Hz  | Cell | 0
+CSA     | Cell       | Cell | 155 ppm

NucProp modified by A. Smith

A. Smith — Mon, 06 Nov 2017 17:30:00 -0000

--- v3
+++ v4
@@ -13,7 +13,7 @@
 Dipole      | -22945       | 44766 | 0 
 CSA      | 113 ppm       | 20 ppm | 155 ppm

-Header | Header | Test
+String | 15N | 13Ca
 ---------- | ---------- | ------ 
-Cell      | Cell       | Cell 
-Cell      | Cell       | Cell 
+Dipole      | Cell       | Cell 
+CSA     | Cell       | Cell

NucProp modified by A. Smith

A. Smith — Mon, 06 Nov 2017 17:29:28 -0000

--- v2
+++ v3
@@ -13,7 +13,7 @@
 Dipole      | -22945       | 44766 | 0 
 CSA      | 113 ppm       | 20 ppm | 155 ppm

-Header | Header | Header
+Header | Header | Test
 ---------- | ---------- | ------ 
 Cell      | Cell       | Cell 
 Cell      | Cell       | Cell

NucProp modified by A. Smith

A. Smith — Mon, 06 Nov 2017 17:28:49 -0000

--- v1
+++ v2
@@ -9,5 +9,11 @@
 The following table gives the defaults
 Header | Header | Header
 String | '15N' | '13Ca'|'13CO'
+---------- | ---------- | ------ |-------
 Dipole      | -22945       | 44766 | 0 
 CSA      | 113 ppm       | 20 ppm | 155 ppm 
+
+Header | Header | Header
+---------- | ---------- | ------ 
+Cell      | Cell       | Cell 
+Cell      | Cell       | Cell