Difference between revisions of "2D attributes"

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= 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)
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'''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= F1 passive coupling|J1= F1 passive coupling]] ('''''string''''')
+
  [[#J1/J2= Passive scalar coupling|J1= F1 passive coupling]] ('''''string''''')
−
  [[#J2= F2 passive 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 =
+
= Examples attributes of 2D signal =
−
Examples of a correlation between spins a and b
+
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
 
  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 =
  
 +
== I= Signal intensity ==
 +
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]].
−
Ja=9.30, 4.80
+
For a correlation between ''i'' & ''j'' (F1 first):
−
following the couplings labels may be given in parenthesis to assign the coupling.
+
i/j, Ja=9.30
−
=== J1/J2= Scalar coupling (unassigned) ===
+
means the active coupling (between ''i'' & ''j'' ) is 9.3 Hz
−
For a spin ''a'':
 
−
J1=9.30(b)
 
−
means:J(a,b)=9.30 Hz
 
−
=== J1/J2= Scalar coupling (assigned) ===
 
−
J1=9.30
 
−
means: ''a'' is couple to a spin (not the active coupling) with J=9.3 Hz
 
−
For a crosspeak between ''a'' and ''x'':
 
−
J=9.3(b), 4.8(c)
 
−
means: J(a,b)=9.3 Hz J(a,c)=4.8 Hz
 
  
−
See also, <NMREDATA_J> tag where assigned coupling should be compiled.
+
=== 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
  
−
== N= number of nuclei ==
+
For a correlation between ''i'' & ''j'' :
−
Number of nuclei.  
+
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).
  
−
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)
+
See also, <NMREDATA_J> tag where assigned coupling should be compiled.
−
 
 
−
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.
 
−
 
 
−
== L= Label ==
 
−
Lhe label (according to list in the <NMR_SIGNALS> tag.
 
−
 
 
−
== E= Signal Integral ==
 
−
I intensity (in arbitrary unit).
 
−
 
 
−
== I= Signal intensity ==
 
−
I intensity (in arbitrary unit).
 
−
 
 
−
 
 
−
== T1/T2= Relaxation time ==
 
−
Results of relaxation measurements, T1, T2, etc. can be given in seconds as:
 
−
4.8, S=q, E=2, L=a, T1=0.7
 
  
−
== Diff= Diffusion rate ==
+
=== W1/W2= Signal width  ===
−
Diffusion rates in m<sup>2</sup>/s<sup>-1</sup>
+
Signal widht in F1/F2 in Hz
−
  4.8, S=q, E=2, L=a, Diff=1.12e-9
+
  W1=6.0
 +
W2=1.2

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
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