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