Difference between revisions of "Dilute.m"

From Spinach Documentation Wiki
Jump to: navigation, search
Line 1: Line 1:
{{DISPLAYTITLE:dilute.m}}
+
{{DISPLAYTITLE:dilute.m}} __NOTOC__
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.
+
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==
 
==Syntax==
  
     spin_systems=dilute(spin_system,isotope)
+
     subsystems=dilute(spin_system,isotope,tuples)
  
 
==Arguments==
 
==Arguments==
Line 13: Line 13:
 
     isotope      - isotope specification string,
 
     isotope      - isotope specification string,
 
                     for example '13C'
 
                     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==
 
==Outputs==
Line 22: Line 28:
  
 
==Examples==
 
==Examples==
HSQC and HMQC examples in examples/nmr_liquids folder use this function.
+
HSQC and HMQC examples in examples/nmr_liquids folder use this function for single-spin dilution. INADEQUATE examples use it for spin pair dilution.
 
 
==Notes==
 
Infinite dilution assumed - only one magnetic nucleus of the specified type per molecule.
 
  
 
==See also==
 
==See also==
[[kill_spin.m]], [[create.m]], [[coherence.m]]
+
[[kill_spin.m]], [[create.m]], [[coherence.m]], [[inadequate.m]]
  
  
''Version 2.2, authors: [[Ilya Kuprov]], [[Luke Edwards]]''
+
''Version 2.3, authors: [[Ilya Kuprov]], [[Bud Macaulay]], [[Luke Edwards]]''

Revision as of 19:12, 12 January 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


Version 2.3, authors: Ilya Kuprov, Bud Macaulay, Luke Edwards