Difference between revisions of "Dilute.m"

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Splits the spin system into several independent subsystems, each containing only one instance of a user specified isotope that is deemed "dilute". All spin system data is updated accordingly and basis set information, if found, is destroyed. Syntax:
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{{DISPLAYTITLE:dilute.m}} __NOTOC__
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Splits the spin system into several independent subsystems, each containing only one instance of a user specified isotope or isotope tuple that is deemed "dilute". All spin system data is updated accordingly. Basis set information, if found, is destroyed.
  
              spin_systems=dilute(spin_system,isotope)
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==Syntax==
  
where isotope is a character string specifying the isotope to be treated as dilute. A cell array of spin_system objects is returned, with each cell corresponding to one of the newly formed independent isotopomers.
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    subsystems=dilute(spin_system,isotope,tuples)
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==Arguments==
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    spin_system  - spin system object obtained
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                    from create.m function
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    isotope      - isotope specification string,
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                    for example '13C'
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    tuples        - 1 returns all subsystems with
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                    a single instance of the isoto-
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                    pe, 2 returns all subsystems
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                    where two instances of the iso-
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                    tope are present, etc.
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==Outputs==
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    spin_systems  - a cell array of spin system
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                    objects, with each cell cor-
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                    responding to one of the new-
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                    ly formed isotopomers.
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==Examples==
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HSQC and HMQC examples in examples/nmr_liquids folder use this function for single-spin dilution. INADEQUATE examples use it for spin pair dilution.
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==See also==
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[[kill_spin.m]], [[create.m]], [[coherence.m]], [[inadequate.m]], [[hsqc.m]], [[hmqc.m]], [[coloc.m]]
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''Version 2.4, authors: [[Ilya Kuprov]], [[Bud MacAulay]], [[Luke Edwards]]''

Latest revision as of 16:04, 30 July 2019

Splits the spin system into several independent subsystems, each containing only one instance of a user specified isotope or isotope tuple that is deemed "dilute". All spin system data is updated accordingly. Basis set information, if found, is destroyed.

Syntax

    subsystems=dilute(spin_system,isotope,tuples)

Arguments

   spin_system   - spin system object obtained 
                   from create.m function

   isotope       - isotope specification string,
                   for example '13C'

   tuples        - 1 returns all subsystems with
                   a single instance of the isoto-
                   pe, 2 returns all subsystems
                   where two instances of the iso-
                   tope are present, etc.

Outputs

   spin_systems  - a cell array of spin system 
                   objects, with each cell cor-
                   responding to one of the new-
                   ly formed isotopomers.

Examples

HSQC and HMQC examples in examples/nmr_liquids folder use this function for single-spin dilution. INADEQUATE examples use it for spin pair dilution.

See also

kill_spin.m, create.m, coherence.m, inadequate.m, hsqc.m, hmqc.m, coloc.m


Version 2.4, authors: Ilya Kuprov, Bud MacAulay, Luke Edwards