Coherences and isotope data
NMRTools defines commonly used nuclei and provides a framework for identifying single- and multiple-quantum coherences associated with them. Reference data on their gyromagnetic ratios, and spin quantum numbers, is also defined and accessible through simple functions.
Nuclei
NMRTools.NMRBase.Nucleus — TypeNucleusEnumeration of common nuclei associated with biomolecular NMR. Nuclei are named e.g. H1, C13.
Defined nuclei: H1, H2, C12, C13, N14, N15, F19, P31.
See also spin, gyromagneticratio, Coherence.
Coherences
NMRTools.NMRBase.Coherence — TypeNMRTools.NMRBase.SQ — TypeSQ(nucleus::Nucleus, label=="")Representation of a single quantum coherence on a given nucleus.
NMRTools.NMRBase.MQ — TypeMQ(coherences, label=="")Representation of a multiple-quantum coherence. Coherences are specified as a tuple of tuples, of the form (nucleus, coherenceorder)
Examples
julia> MQ(((H1,1), (C13,-1)), "ZQ")
MQ(((H1, 1), (C13, -1)), "ZQ")
julia> MQ(((H1,3), (C13,1)), "QQ")
MQ(((H1, 3), (C13, 1)), "QQ")NMRTools.NMRBase.coherenceorder — Functioncoherenceorder(coherence)Calculate the total coherence order.
Examples
julia> coherenceorder(SQ(H1))
1
julia> coherenceorder(MQ(((H1,1),(C13,1))))
2
julia> coherenceorder(MQ(((H1,1),(C13,-1))))
0
julia> coherenceorder(MQ(((H1,3),(C13,1))))
4
julia> coherenceorder(MQ(((H1,0),)))
0Reference data
NMRTools.NMRBase.spin — Functionspin(n::Nucleus)Return the spin quantum number of nucleus n, or nothing if not defined.
Examples
julia> spin(H1)
1//2See also Coherence.
NMRTools.NMRBase.gyromagneticratio — Functiongyromagneticratio(n::Nucleus)
gyromagneticratio(c::Coherence)Return the gyromagnetic ratio in Hz/T of a nucleus, or calculate the effective gyromagnetic ratio of a coherence. This is equal to the product of the individual gyromagnetic ratios with their coherence orders.
Returns nothing if not defined.
Examples
julia> gyromagneticratio(H1)
2.6752218744e8
julia> gyromagneticratio(SQ(H1))
2.6752218744e8
julia> gyromagneticratio(MQ(((H1,1),(C13,1))))
3.3480498744e8
julia> gyromagneticratio(MQ(((H1,0),)))
0.0