Difference between revisions of "2D attributes"

From NMReDATA
Jump to: navigation, search
(→‎Generalities)
m (Protected "2D attributes" ([Edit=Allow only administrators] (indefinite) [Move=Allow only administrators] (indefinite)))
 
(34 intermediate revisions by 3 users not shown)
Line 1: Line 1:
 
= Generalities =
 
= Generalities =
 +
Unlike signal in 1d where signal can include range and include multiplet overlaping resonances, 2D signals correlate a pair of spins. Chemical shifts are not given, instead the labels of the spins are directly provided. (This is to encode directly the data found in tables in articles).
 +
 +
Using Level=2, ambiguities can be coded using "(a,b)" to express that the labels is either a or b.
 +
 
The attributes list the caracteristics of signals found in 2D spectra.
 
The attributes list the caracteristics of signals found in 2D spectra.
 
List of signal attributes ("D spectra)
 
List of signal attributes ("D spectra)
Line 5: Line 9:
 
'''Note that they should apear in this order!'''  
 
'''Note that they should apear in this order!'''  
  
−
 
+
  [[#I= Signal intensity|I= Intensity]] ('''''float''''')
−
 
 
−
  [[#L= Label|L1= Label of the signal in F1]] ('''''string''''')
 
−
[[#L= Label|L2= Label of the signal in F2]] ('''''string''''')
 
 
  [[#E= Signal Volume|E= Volume]] (crude integrals) ('''''float''''')
 
  [[#E= Signal Volume|E= Volume]] (crude integrals) ('''''float''''')
−
[[#I= Signal intensity|I= Intensity]] ('''''float''''')
 
 
  [[#Ja= Active scalar coupling|Ja= Active scalar coupling]] ('''''string''''')
 
  [[#Ja= Active scalar coupling|Ja= Active scalar coupling]] ('''''string''''')
 
  [[#J1/J2= Passive scalar coupling|J1= F1 passive coupling]] ('''''string''''')
 
  [[#J1/J2= Passive scalar coupling|J1= F1 passive coupling]] ('''''string''''')
 
  [[#J1/J2= Passive scalar coupling|J2= F2 passive coupling]] ('''''string''''')
 
  [[#J1/J2= Passive scalar coupling|J2= F2 passive coupling]] ('''''string''''')
 +
[[#W1/J2= Signal width|W1= F1 signal width]] ('''''float''''')
 +
[[#W1/J2= Signal width|W2= F2 signal width]] ('''''float''''')
 +
 +
= Examples attributes of 2D signal =
 +
Examples of a correlation between spins ''a'' and ''b'' (see below for description of the attributes)...
  
−
= Examples =
+
... Only indicating the presence of the cross peak:
−
Examples of a correlation between spins a and b
 
 
  a/b
 
  a/b
−
   
+
... Providing the intensity of the signal:
 +
  a/b, I=133.6
 +
... Including the extrcted coupling constants (from a high-resolution DQF-COSY spectrum):
 +
H4eq/H6eq, Ja=2.2, J1= 3.0(H8ax), 3.2(H5e1), 3.3(H5ax), 12.75(H4ax), J2=4.0 (H8ax), 4.5(H10ax), 12.09(H6ax) [see paper...]
 +
 
 +
 
 +
If the signal is not assigned, the chemical shift replaces the labels
 +
1.5402/1.4423 I=133.6
 +
 
 
= Attributes =
 
= Attributes =
  
−
== L= Label ==
+
== I= Signal intensity ==
−
The labels in F1 and F2 (according to list in the <NMR_SIGNALS> tag).
+
This provides the signal intensity
−
 
+
== E= Signal Volume ==
 +
This provides the signal volume
 
== Scalar coupling ==
 
== Scalar coupling ==
 
=== Ja= Active scalar coupling  ===
 
=== Ja= Active scalar coupling  ===
 
Couplings in Hz with two digits after the period separated by the [[separator]].
 
Couplings in Hz with two digits after the period separated by the [[separator]].
 
For a correlation between ''i'' & ''j'' (F1 first):
 
For a correlation between ''i'' & ''j'' (F1 first):
−
  Ja=9.30, 4.80
+
  i/j, Ja=9.30
−
means the active coupling (between ''i'' & ''j'') is 9.3 Hz
+
means the active coupling (between ''i'' & ''j'' ) is 9.3 Hz
−
=== J1/J2= Scalar coupling  ===
 
−
For a spin ''i'':
 
−
J1=9.30
 
−
means: ''i'' is coupled to a spin (not the active coupling) with J=9.3 Hz
 
  
−
For a correlation between ''i'' & ''j'':
+
=== J1/J2= Passive scalar coupling  ===
−
  J1=9.30(b)
+
For a correlation between ''i'' & ''j'' :
−
means:J(i,b)=9.30 Hz in the F1 dimension.
+
  i/j, J1=9.30
 +
i/j, J1=9.30, 4.80
 +
means: ''i'', the spin in the F1 dimension, is coupled to one or more spin (not the active coupling ''j'') with J=9.3 and 4.8 Hz
  
−
For a crosspeak between ''i'' and ''j'':
+
For a correlation between ''i'' & ''j'' :
−
  J=9.3(b), 4.8(c)  
+
  i/j, J1=9.30(b)
−
means: J(a,b)=9.3 Hz J(a,c)=4.8 Hz
+
i/j, J1=9.30(b), 4.80(a)
 +
means:J(i,b)=9.30 Hz J(i,a)=4.80 Hz(in the F1 dimension).
  
 
See also, <NMREDATA_J> tag where assigned coupling should be compiled.
 
See also, <NMREDATA_J> tag where assigned coupling should be compiled.
  
−
== N= number of nuclei ==
+
=== W1/W2= Signal width  ===
−
Number of nuclei.
+
Signal widht in F1/F2 in Hz
−
 
+
W1=6.0
−
For 1D <sup>1</sup>H, spectra, (1 for CH, 2 for CH<sub>2</sub>, ''N'' for multiplet, where ''N'' is the number of proton in the range)
+
  W2=1.2
−
 
 
−
For 1D <sup>13</sup>C, spectra, (0 for quaternary carbons, ''N'' for CH<sub>''N''</sub>, where ''N'' is the number of proton bound to the carbon)
 
−
 
 
−
This reflects the value of the integrals, but it is not the value of the integral. The value of the integral can be specified using the "E=" attribute.
 

Latest revision as of 10:54, 13 April 2018

Generalities

Unlike signal in 1d where signal can include range and include multiplet overlaping resonances, 2D signals correlate a pair of spins. Chemical shifts are not given, instead the labels of the spins are directly provided. (This is to encode directly the data found in tables in articles).

Using Level=2, ambiguities can be coded using "(a,b)" to express that the labels is either a or b.

The attributes list the caracteristics of signals found in 2D spectra. List of signal attributes ("D spectra)

Note that they should apear in this order! 

I= Intensity (float)
E= Volume (crude integrals) (float)
Ja= Active scalar coupling (string)
J1= F1 passive coupling (string)
J2= F2 passive coupling (string)
W1= F1 signal width (float)
W2= F2 signal width (float)

Examples attributes of 2D signal

Examples of a correlation between spins a and b (see below for description of the attributes)...

... Only indicating the presence of the cross peak: 

a/b

... Providing the intensity of the signal: 

a/b, I=133.6

... Including the extrcted coupling constants (from a high-resolution DQF-COSY spectrum): 

H4eq/H6eq, Ja=2.2, J1= 3.0(H8ax), 3.2(H5e1), 3.3(H5ax), 12.75(H4ax), J2=4.0 (H8ax), 4.5(H10ax), 12.09(H6ax) [see paper...]


If the signal is not assigned, the chemical shift replaces the labels 

1.5402/1.4423 I=133.6

Attributes

I= Signal intensity

This provides the signal intensity

E= Signal Volume

This provides the signal volume

Scalar coupling

Ja= Active scalar coupling

Couplings in Hz with two digits after the period separated by the separator. For a correlation between i & j (F1 first): 

i/j, Ja=9.30

means the active coupling (between i & j ) is 9.3 Hz

J1/J2= Passive scalar coupling

For a correlation between i & j : 

i/j, J1=9.30
i/j, J1=9.30, 4.80

means: i, the spin in the F1 dimension, is coupled to one or more spin (not the active coupling j) with J=9.3 and 4.8 Hz

For a correlation between i & j : 

i/j, J1=9.30(b)
i/j, J1=9.30(b), 4.80(a)

means:J(i,b)=9.30 Hz J(i,a)=4.80 Hz(in the F1 dimension).

See also, <NMREDATA_J> tag where assigned coupling should be compiled.

W1/W2= Signal width

Signal widht in F1/F2 in Hz 

W1=6.0
W2=1.2
Retrieved from "https://nmredata.org/wiki/index.php?title=2D_attributes&oldid=19153"