Difference between revisions of "1D attributes"
(→J= Scalar coupling) |
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+ | Attributes should come in this order: | ||
+ | |||
+ | N= number of nuclei (rounded number of proton) | ||
+ | L= Label (of the signal) | ||
+ | S= Multiplicity | ||
+ | J= Coupling | ||
+ | E= Integral (crude integrals) | ||
+ | I= Intensity | ||
+ | T1= T1 relaxation time in second | ||
+ | T2= T2 relaxation time in second | ||
+ | Diff= for diffusion rate in m2/s-1 | ||
+ | |||
+ | |||
= N= number of nuclei = | = N= number of nuclei = | ||
Number of nuclei (1 for CH, 3 for CH3) | Number of nuclei (1 for CH, 3 for CH3) |
Revision as of 16:50, 26 July 2017
Attributes should come in this order:
N= number of nuclei (rounded number of proton) L= Label (of the signal) S= Multiplicity J= Coupling E= Integral (crude integrals) I= Intensity T1= T1 relaxation time in second T2= T2 relaxation time in second Diff= for diffusion rate in m2/s-1
Contents
N= number of nuclei
Number of nuclei (1 for CH, 3 for CH3)
L= Label
Lhe label (according to list in the <NMR_SIGNALS> tag.
S= Multiplicity
Multiplicity
s | singlet |
d | doublet |
t | triplet |
q | quartet |
bs | broad singlet |
m | multiplet |
In case of overlap, second-order effects, use "m". This is meant to be the apparent multiplicity. For example a dd with similar coupling will look as a triplet, can be called "t".
J= Scalar coupling
Couplings in Hz with one digit after the period separated by the separator.
J=9.3, 4.8
following the couplings labels may be given in parenthesis to assign the coupling.
For a signal assigned to "a",
J=7.0(b)
means:J(a,b)=9.3 Hz
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.
I= Signal intensity
I intensity (in arbitrary unit).
T1= 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