######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_1H_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_1H_set01 _Spectral_peak_list.Entry_ID bmse001339 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001339 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001339 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001339 1 2 . . . bmse001339 1 3 . . . bmse001339 1 4 . . . bmse001339 1 5 . . . bmse001339 1 6 . . . bmse001339 1 7 . . . bmse001339 1 8 . . . bmse001339 1 9 . . . bmse001339 1 10 . . . bmse001339 1 11 . . . bmse001339 1 12 . . . bmse001339 1 13 . . . bmse001339 1 14 . . . bmse001339 1 15 . . . bmse001339 1 16 . . . bmse001339 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.6977634 . 'relative height' bmse001339 1 2 . 0.8291386 . 'relative height' bmse001339 1 3 . 0.660514 . 'relative height' bmse001339 1 4 . 0.761703 . 'relative height' bmse001339 1 5 . 0.7690728 . 'relative height' bmse001339 1 6 . 0.5654065 . 'relative height' bmse001339 1 7 . 0.3812202 . 'relative height' bmse001339 1 8 . 1.11576 . 'relative height' bmse001339 1 9 . 1.057936 . 'relative height' bmse001339 1 10 . 0.3936776 . 'relative height' bmse001339 1 11 . 4.272174 . 'relative height' bmse001339 1 12 . 5.581405 . 'relative height' bmse001339 1 13 . 4.982825 . 'relative height' bmse001339 1 14 . 0.3927447 . 'relative height' bmse001339 1 15 . 0.5043104 . 'relative height' bmse001339 1 16 . 3.330551 . 'relative height' bmse001339 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 9.025446 . . . . . . . . . . . bmse001339 1 2 . 1 9.008532 . . . . . . . . . . . bmse001339 1 3 . 1 8.953005 . . . . . . . . . . . bmse001339 1 4 . 1 8.377975 . . . . . . . . . . . bmse001339 1 5 . 1 8.361096 . . . . . . . . . . . bmse001339 1 6 . 1 6.947882 . . . . . . . . . . . bmse001339 1 7 . 1 6.747639 . . . . . . . . . . . bmse001339 1 8 . 1 6.730671 . . . . . . . . . . . bmse001339 1 9 . 1 6.714054 . . . . . . . . . . . bmse001339 1 10 . 1 6.696793 . . . . . . . . . . . bmse001339 1 11 . 1 3.856469 . . . . . . . . . . . bmse001339 1 12 . 1 3.815951 . . . . . . . . . . . bmse001339 1 13 . 1 3.758759 . . . . . . . . . . . bmse001339 1 14 . 1 2.50903 . . . . . . . . . . . bmse001339 1 15 . 1 2.505396 . . . . . . . . . . . bmse001339 1 16 . 1 2.176344 . . . . . . . . . . . bmse001339 1 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_13C_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_13C_set01 _Spectral_peak_list.Entry_ID bmse001339 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001339 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001339 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001339 2 2 . . . bmse001339 2 3 . . . bmse001339 2 4 . . . bmse001339 2 5 . . . bmse001339 2 6 . . . bmse001339 2 7 . . . bmse001339 2 8 . . . bmse001339 2 9 . . . bmse001339 2 10 . . . bmse001339 2 11 . . . bmse001339 2 12 . . . bmse001339 2 13 . . . bmse001339 2 14 . . . bmse001339 2 15 . . . bmse001339 2 16 . . . bmse001339 2 17 . . . bmse001339 2 18 . . . bmse001339 2 19 . . . bmse001339 2 20 . . . bmse001339 2 21 . . . bmse001339 2 22 . . . bmse001339 2 23 . . . bmse001339 2 24 . . . bmse001339 2 25 . . . bmse001339 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.1441282 . 'relative height' bmse001339 2 2 . 0.1442961 . 'relative height' bmse001339 2 3 . 0.1724719 . 'relative height' bmse001339 2 4 . 0.1430528 . 'relative height' bmse001339 2 5 . 0.1582435 . 'relative height' bmse001339 2 6 . 0.1488544 . 'relative height' bmse001339 2 7 . 0.1502922 . 'relative height' bmse001339 2 8 . 0.1490531 . 'relative height' bmse001339 2 9 . 0.1514589 . 'relative height' bmse001339 2 10 . 0.1918239 . 'relative height' bmse001339 2 11 . 0.1274113 . 'relative height' bmse001339 2 12 . 0.1517009 . 'relative height' bmse001339 2 13 . 0.148332 . 'relative height' bmse001339 2 14 . 0.1553778 . 'relative height' bmse001339 2 15 . 0.1187042 . 'relative height' bmse001339 2 16 . 0.1459046 . 'relative height' bmse001339 2 17 . 0.1485329 . 'relative height' bmse001339 2 18 . 0.111953 . 'relative height' bmse001339 2 19 . 0.1263032 . 'relative height' bmse001339 2 20 . 0.1619679 . 'relative height' bmse001339 2 21 . 0.1361134 . 'relative height' bmse001339 2 22 . 0.3164166 . 'relative height' bmse001339 2 23 . 0.3434199 . 'relative height' bmse001339 2 24 . 0.2795105 . 'relative height' bmse001339 2 25 . 0.2172004 . 'relative height' bmse001339 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 180.314331 . . . . . . . . . . . bmse001339 2 2 . 1 175.936356 . . . . . . . . . . . bmse001339 2 3 . 1 167.056244 . . . . . . . . . . . bmse001339 2 4 . 1 159.848282 . . . . . . . . . . . bmse001339 2 5 . 1 153.116699 . . . . . . . . . . . bmse001339 2 6 . 1 148.106583 . . . . . . . . . . . bmse001339 2 7 . 1 145.735779 . . . . . . . . . . . bmse001339 2 8 . 1 144.148285 . . . . . . . . . . . bmse001339 2 9 . 1 141.623596 . . . . . . . . . . . bmse001339 2 10 . 1 136.895111 . . . . . . . . . . . bmse001339 2 11 . 1 136.183746 . . . . . . . . . . . bmse001339 2 12 . 1 135.700424 . . . . . . . . . . . bmse001339 2 13 . 1 134.505493 . . . . . . . . . . . bmse001339 2 14 . 1 133.966125 . . . . . . . . . . . bmse001339 2 15 . 1 133.380478 . . . . . . . . . . . bmse001339 2 16 . 1 129.518814 . . . . . . . . . . . bmse001339 2 17 . 1 126.719742 . . . . . . . . . . . bmse001339 2 18 . 1 125.954269 . . . . . . . . . . . bmse001339 2 19 . 1 124.598221 . . . . . . . . . . . bmse001339 2 20 . 1 114.860565 . . . . . . . . . . . bmse001339 2 21 . 1 104.371658 . . . . . . . . . . . bmse001339 2 22 . 1 60.327175 . . . . . . . . . . . bmse001339 2 23 . 1 59.720135 . . . . . . . . . . . bmse001339 2 24 . 1 55.66507 . . . . . . . . . . . bmse001339 2 25 . 1 17.012487 . . . . . . . . . . . bmse001339 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_ID _Assigned_spectral_transition.Assembly_atom_ID _Assigned_spectral_transition.Val _Assigned_spectral_transition.Assigned_chem_shift_list_ID _Assigned_spectral_transition.Atom_chem_shift_ID _Assigned_spectral_transition.Entity_assembly_ID _Assigned_spectral_transition.Entity_ID _Assigned_spectral_transition.Comp_index_ID _Assigned_spectral_transition.Comp_ID _Assigned_spectral_transition.Atom_ID _Assigned_spectral_transition.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 . . . . 22 180.314331 1 . 1 1 1 BMET001339 C22 . . . bmse001339 2 2 1 . . . . 21 175.936356 1 . 1 1 1 BMET001339 C21 . . . bmse001339 2 3 1 . . . . 25 167.056244 1 . 1 1 1 BMET001339 C25 . . . bmse001339 2 4 1 . . . . 12 159.848282 1 . 1 1 1 BMET001339 C12 . . . bmse001339 2 5 1 . . . . 13 153.116699 1 . 1 1 1 BMET001339 C13 . . . bmse001339 2 6 1 . . . . 20 148.106583 1 . 1 1 1 BMET001339 C20 . . . bmse001339 2 7 1 . . . . 15 145.735779 1 . 1 1 1 BMET001339 C15 . . . bmse001339 2 8 1 . . . . 18 144.148285 1 . 1 1 1 BMET001339 C18 . . . bmse001339 2 9 1 . . . . 16 141.623596 1 . 1 1 1 BMET001339 C16 . . . bmse001339 2 10 1 . . . . 9 136.895111 1 . 1 1 1 BMET001339 C9 . . . bmse001339 2 11 1 . . . . 23 136.183746 1 . 1 1 1 BMET001339 C23 . . . bmse001339 2 12 1 . . . . 24 135.700424 1 . 1 1 1 BMET001339 C24 . . . bmse001339 2 13 1 . . . . 14 134.505493 1 . 1 1 1 BMET001339 C14 . . . bmse001339 2 14 1 . . . . 17 133.966125 1 . 1 1 1 BMET001339 C17 . . . bmse001339 2 15 1 . . . . 5 133.380478 1 . 1 1 1 BMET001339 C5 . . . bmse001339 2 16 1 . . . . 19 129.518814 1 . 1 1 1 BMET001339 C19 . . . bmse001339 2 17 1 . . . . 11 126.719742 1 . 1 1 1 BMET001339 C11 . . . bmse001339 2 18 1 . . . . 7 125.954269 1 . 1 1 1 BMET001339 C7 . . . bmse001339 2 19 1 . . . . 6 124.598221 1 . 1 1 1 BMET001339 C6 . . . bmse001339 2 20 1 . . . . 10 114.860565 1 . 1 1 1 BMET001339 C10 . . . bmse001339 2 21 1 . . . . 8 104.371658 1 . 1 1 1 BMET001339 C8 . . . bmse001339 2 25 1 . . . . 1 17.012487 1 . 1 1 1 BMET001339 C1 . . . bmse001339 2 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT90_set01 _Spectral_peak_list.Entry_ID bmse001339 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001339 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001339 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001339 3 2 . . . bmse001339 3 3 . . . bmse001339 3 4 . . . bmse001339 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 13.72823 . 'relative height' bmse001339 3 2 . 12.35927 . 'relative height' bmse001339 3 3 . 14.77069 . 'relative height' bmse001339 3 4 . 15.0 . 'relative height' bmse001339 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 133.37558 . . . . . . . . . . . bmse001339 3 2 . 1 125.950432 . . . . . . . . . . . bmse001339 3 3 . 1 124.594322 . . . . . . . . . . . bmse001339 3 4 . 1 104.36705 . . . . . . . . . . . bmse001339 3 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_1D_DEPT135_set01 _Spectral_peak_list.Entry_ID bmse001339 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001339 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001339 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001339 4 2 . . . bmse001339 4 3 . . . bmse001339 4 4 . . . bmse001339 4 5 . . . bmse001339 4 6 . . . bmse001339 4 7 . . . bmse001339 4 8 . . . bmse001339 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 2.8265 . 'relative height' bmse001339 4 2 . 2.520577 . 'relative height' bmse001339 4 3 . 3.246295 . 'relative height' bmse001339 4 4 . 3.43573 . 'relative height' bmse001339 4 5 . 11.31745 . 'relative height' bmse001339 4 6 . 11.89123 . 'relative height' bmse001339 4 7 . 15.0 . 'relative height' bmse001339 4 8 . 8.796205 . 'relative height' bmse001339 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 133.37114 . . . . . . . . . . . bmse001339 4 2 . 1 125.946449 . . . . . . . . . . . bmse001339 4 3 . 1 124.58963 . . . . . . . . . . . bmse001339 4 4 . 1 104.362022 . . . . . . . . . . . bmse001339 4 5 . 1 60.316925 . . . . . . . . . . . bmse001339 4 6 . 1 59.709644 . . . . . . . . . . . bmse001339 4 7 . 1 55.655582 . . . . . . . . . . . bmse001339 4 8 . 1 17.00124 . . . . . . . . . . . bmse001339 4 stop_ save_ ######################### # Spectral peak lists # ######################### save_spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Sf_category spectral_peak_list _Spectral_peak_list.Sf_framecode spectral_peaks_2D_1H-13C_HSQC_set01 _Spectral_peak_list.Entry_ID bmse001339 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001339 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001339 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001339 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001339 5 2 . . . bmse001339 5 3 . . . bmse001339 5 4 . . . bmse001339 5 5 . . . bmse001339 5 6 . . . bmse001339 5 7 . . . bmse001339 5 8 . . . bmse001339 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 82276.458984375 . 'relative height' bmse001339 5 2 . 114012.421875 . 'relative height' bmse001339 5 3 . 111712.3984375 . 'relative height' bmse001339 5 4 . 113616.29296875 . 'relative height' bmse001339 5 5 . 493800.58203125 . 'relative height' bmse001339 5 6 . 481198.9609375 . 'relative height' bmse001339 5 7 . 572043.46484375 . 'relative height' bmse001339 5 8 . 298963.599609375 . 'relative height' bmse001339 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 133.16457819333968 . . . . . . . . . . . bmse001339 5 1 . 2 8.366671235246894 . . . . . . . . . . . bmse001339 5 2 . 1 125.71787480752792 . . . . . . . . . . . bmse001339 5 2 . 2 9.015707790872534 . . . . . . . . . . . bmse001339 5 3 . 1 124.40375068061996 . . . . . . . . . . . bmse001339 5 3 . 2 6.720478516887314 . . . . . . . . . . . bmse001339 5 4 . 1 104.18084050542528 . . . . . . . . . . . bmse001339 5 4 . 2 6.708677852239576 . . . . . . . . . . . bmse001339 5 5 . 1 59.97182136337176 . . . . . . . . . . . bmse001339 5 5 . 2 3.7648315353400776 . . . . . . . . . . . bmse001339 5 6 . 1 59.3790528495552 . . . . . . . . . . . bmse001339 5 6 . 2 3.818246464168288 . . . . . . . . . . . bmse001339 5 7 . 1 55.41363589505823 . . . . . . . . . . . bmse001339 5 7 . 2 3.8569262402163025 . . . . . . . . . . . bmse001339 5 8 . 1 16.80825977908504 . . . . . . . . . . . bmse001339 5 8 . 2 2.177299253716164 . . . . . . . . . . . bmse001339 5 stop_ save_