def __header_base(self):
return [
'\n',
TEXT_SPECTRUM_ORIG,
'##TITLE={}\n'.format(self.title),
'##JCAMP-DX=5.00\n',
'##DATA TYPE={}\n'.format(self.core.datatype),
'##DATA CLASS=XYDATA\n',
'##$CSCATEGORY=SPECTRUM\n',
'##ORIGIN={}\n'.format(extrac_dic(self.core, 'ORIGIN')),
'##OWNER={}\n'.format(extrac_dic(self.core, 'OWNER')),
]
def __header_nmr(self):
return [
'##.OBSERVE FREQUENCY={}\n'.format(
extrac_dic(self.core, '.OBSERVEFREQUENCY')),
'##.OBSERVE NUCLEUS={}\n'.format(self.__get_nucleus()),
'##SPECTROMETER/DATA SYSTEM={}\n'.format(
extrac_dic(self.core, 'SPECTROMETER/DATASYSTEM')),
'##.SHIFT REFERENCE={}\n'.format(
extrac_dic(self.core, '.SHIFTREFERENCE')),
'##.SOLVENT NAME={}\n'.format(extrac_dic(self.core,
'.SOLVENTNAME')),
'##.PULSE SEQUENCE={}\n'.format(
extrac_dic(self.core, '.PULSESEQUENCE')),
]
def __get_nucleus(self):
nuc_orig = extrac_dic(self.core, '.OBSERVENUCLEUS')
nuc_modf = re.sub('[^A-Za-z0-9]+', '', nuc_orig).lower()
is_valid = ('13c' in nuc_modf) or ('1h' in nuc_modf) or (
'19f' in nuc_modf) or ('31p' in nuc_modf) or (
'15n' in nuc_modf) or ('29si' in nuc_modf)
nucleus = nuc_orig if is_valid else self.__calc_nucleus_by_boundary()
return nucleus