X2spinach.m

Reads SpinXML files and forms Spinach data structures. Syntax:

    [sys,inter]=x2spinach(filename,shielding_refs)

Parameters:

  shielding_refs - when absolute shielding is provided, this
                   array must give absolute shielding of the
                   corresponding nuclei in the reference sub-
                   stance, e.g. {{'1H',31.5},{'13C',189.7}}.
                   This is necessary because Spinach requires
                   chemical shifts rather than shieldings.

WARNING: this function assumes that the SpinXML file has passed the validation against the schema, which may be obtained from http://spindynamics.org/SpinXML.php

Arguments

  shielding_refs - when absolute shielding is provided, this
                   array must give absolute shielding of the
                   corresponding nuclei in the reference sub-
                   stance, e.g. {{'1H',31.5},{'13C',189.7}}.
                   This is necessary because Spinach requires
                   chemical shifts rather than shieldings.
                   If chemical shifts are provided, use an
                   empty cell array.

See also

parsexml.m, gissmo2spinach.m, c2spinach.m, SpinXML infrastructure