######################### # 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 bmse001338 _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 . . . . . . bmse001338 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 . . bmse001338 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 . . . bmse001338 1 2 . . . bmse001338 1 3 . . . bmse001338 1 4 . . . bmse001338 1 5 . . . bmse001338 1 6 . . . bmse001338 1 7 . . . bmse001338 1 8 . . . bmse001338 1 9 . . . bmse001338 1 10 . . . bmse001338 1 11 . . . bmse001338 1 12 . . . bmse001338 1 13 . . . bmse001338 1 14 . . . bmse001338 1 15 . . . bmse001338 1 16 . . . bmse001338 1 17 . . . bmse001338 1 18 . . . bmse001338 1 19 . . . bmse001338 1 20 . . . bmse001338 1 21 . . . bmse001338 1 22 . . . bmse001338 1 23 . . . bmse001338 1 24 . . . bmse001338 1 25 . . . bmse001338 1 26 . . . bmse001338 1 27 . . . bmse001338 1 28 . . . bmse001338 1 29 . . . bmse001338 1 30 . . . bmse001338 1 31 . . . bmse001338 1 32 . . . bmse001338 1 33 . . . bmse001338 1 34 . . . bmse001338 1 35 . . . bmse001338 1 36 . . . bmse001338 1 37 . . . bmse001338 1 38 . . . bmse001338 1 39 . . . bmse001338 1 40 . . . bmse001338 1 41 . . . bmse001338 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 . 2.029834 . 'relative height' bmse001338 1 2 . 1.209083 . 'relative height' bmse001338 1 3 . 1.846152 . 'relative height' bmse001338 1 4 . 1.08817 . 'relative height' bmse001338 1 5 . 1.552084 . 'relative height' bmse001338 1 6 . 1.451608 . 'relative height' bmse001338 1 7 . 0.5761897 . 'relative height' bmse001338 1 8 . 0.3184765 . 'relative height' bmse001338 1 9 . 0.6250665 . 'relative height' bmse001338 1 10 . 0.7697088 . 'relative height' bmse001338 1 11 . 0.6656509 . 'relative height' bmse001338 1 12 . 0.6525744 . 'relative height' bmse001338 1 13 . 0.7620639 . 'relative height' bmse001338 1 14 . 0.6163089 . 'relative height' bmse001338 1 15 . 0.287204 . 'relative height' bmse001338 1 16 . 0.5634327 . 'relative height' bmse001338 1 17 . 3.884548 . 'relative height' bmse001338 1 18 . 7.598648 . 'relative height' bmse001338 1 19 . 4.145033 . 'relative height' bmse001338 1 20 . 0.53469 . 'relative height' bmse001338 1 21 . 0.5632597 . 'relative height' bmse001338 1 22 . 0.9670554 . 'relative height' bmse001338 1 23 . 1.003081 . 'relative height' bmse001338 1 24 . 1.231153 . 'relative height' bmse001338 1 25 . 1.232848 . 'relative height' bmse001338 1 26 . 1.498651 . 'relative height' bmse001338 1 27 . 1.447171 . 'relative height' bmse001338 1 28 . 0.7974753 . 'relative height' bmse001338 1 29 . 0.7482051 . 'relative height' bmse001338 1 30 . 0.7791308 . 'relative height' bmse001338 1 31 . 1.514668 . 'relative height' bmse001338 1 32 . 0.8853724 . 'relative height' bmse001338 1 33 . 1.249574 . 'relative height' bmse001338 1 34 . 1.558804 . 'relative height' bmse001338 1 35 . 1.101102 . 'relative height' bmse001338 1 36 . 1.181141 . 'relative height' bmse001338 1 37 . 0.5597867 . 'relative height' bmse001338 1 38 . 0.9558031 . 'relative height' bmse001338 1 39 . 0.4749238 . 'relative height' bmse001338 1 40 . 15.0 . 'relative height' bmse001338 1 41 . 14.80762 . 'relative height' bmse001338 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 8.069714 . . . . . . . . . . . bmse001338 1 2 . 1 7.448153 . . . . . . . . . . . bmse001338 1 3 . 1 7.444872 . . . . . . . . . . . bmse001338 1 4 . 1 7.441575 . . . . . . . . . . . bmse001338 1 5 . 1 6.779768 . . . . . . . . . . . bmse001338 1 6 . 1 6.777125 . . . . . . . . . . . bmse001338 1 7 . 1 3.89155 . . . . . . . . . . . bmse001338 1 8 . 1 3.886833 . . . . . . . . . . . bmse001338 1 9 . 1 3.883961 . . . . . . . . . . . bmse001338 1 10 . 1 3.87926 . . . . . . . . . . . bmse001338 1 11 . 1 3.874747 . . . . . . . . . . . bmse001338 1 12 . 1 3.871628 . . . . . . . . . . . bmse001338 1 13 . 1 3.86712 . . . . . . . . . . . bmse001338 1 14 . 1 3.862403 . . . . . . . . . . . bmse001338 1 15 . 1 3.859518 . . . . . . . . . . . bmse001338 1 16 . 1 3.854825 . . . . . . . . . . . bmse001338 1 17 . 1 2.937933 . . . . . . . . . . . bmse001338 1 18 . 1 2.92365 . . . . . . . . . . . bmse001338 1 19 . 1 2.909539 . . . . . . . . . . . bmse001338 1 20 . 1 1.958446 . . . . . . . . . . . bmse001338 1 21 . 1 1.950859 . . . . . . . . . . . bmse001338 1 22 . 1 1.943915 . . . . . . . . . . . bmse001338 1 23 . 1 1.936324 . . . . . . . . . . . bmse001338 1 24 . 1 1.92972 . . . . . . . . . . . bmse001338 1 25 . 1 1.922122 . . . . . . . . . . . bmse001338 1 26 . 1 1.915394 . . . . . . . . . . . bmse001338 1 27 . 1 1.907812 . . . . . . . . . . . bmse001338 1 28 . 1 1.90085 . . . . . . . . . . . bmse001338 1 29 . 1 1.893254 . . . . . . . . . . . bmse001338 1 30 . 1 1.834038 . . . . . . . . . . . bmse001338 1 31 . 1 1.820161 . . . . . . . . . . . bmse001338 1 32 . 1 1.817408 . . . . . . . . . . . bmse001338 1 33 . 1 1.805847 . . . . . . . . . . . bmse001338 1 34 . 1 1.803562 . . . . . . . . . . . bmse001338 1 35 . 1 1.791388 . . . . . . . . . . . bmse001338 1 36 . 1 1.789395 . . . . . . . . . . . bmse001338 1 37 . 1 1.777687 . . . . . . . . . . . bmse001338 1 38 . 1 1.77493 . . . . . . . . . . . bmse001338 1 39 . 1 1.761069 . . . . . . . . . . . bmse001338 1 40 . 1 1.249491 . . . . . . . . . . . bmse001338 1 41 . 1 1.23709 . . . . . . . . . . . bmse001338 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 bmse001338 _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 . . . . . . bmse001338 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 . . bmse001338 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 . . . bmse001338 2 2 . . . bmse001338 2 3 . . . bmse001338 2 4 . . . bmse001338 2 5 . . . bmse001338 2 6 . . . bmse001338 2 7 . . . bmse001338 2 8 . . . bmse001338 2 9 . . . bmse001338 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 . 0.8483686 . 'relative height' bmse001338 2 2 . 2.371331 . 'relative height' bmse001338 2 3 . 2.641108 . 'relative height' bmse001338 2 4 . 0.8181561 . 'relative height' bmse001338 2 5 . 2.583242 . 'relative height' bmse001338 2 6 . 2.265305 . 'relative height' bmse001338 2 7 . 2.388617 . 'relative height' bmse001338 2 8 . 2.613273 . 'relative height' bmse001338 2 9 . 2.682438 . 'relative height' bmse001338 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 . 1 195.544922 . . . . . . . . . . . bmse001338 2 2 . 1 147.325485 . . . . . . . . . . . bmse001338 2 3 . 1 144.229141 . . . . . . . . . . . bmse001338 2 4 . 1 127.602875 . . . . . . . . . . . bmse001338 2 5 . 1 108.604454 . . . . . . . . . . . bmse001338 2 6 . 1 67.461235 . . . . . . . . . . . bmse001338 2 7 . 1 36.682304 . . . . . . . . . . . bmse001338 2 8 . 1 32.917156 . . . . . . . . . . . bmse001338 2 9 . 1 23.832388 . . . . . . . . . . . bmse001338 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 . . . . 9 195.544922 1 . 1 1 1 BMET001338 C9 . . . bmse001338 2 2 1 . . . . 6 147.325485 1 . 1 1 1 BMET001338 C6 . . . bmse001338 2 3 1 . . . . 5 144.229141 1 . 1 1 1 BMET001338 C5 . . . bmse001338 2 4 1 . . . . 8 127.602875 1 . 1 1 1 BMET001338 C8 . . . bmse001338 2 5 1 . . . . 4 108.604454 1 . 1 1 1 BMET001338 C4 . . . bmse001338 2 6 1 . . . . 7 67.461235 1 . 1 1 1 BMET001338 C7 . . . bmse001338 2 7 1 . . . . 3 36.682304 1 . 1 1 1 BMET001338 C3 . . . bmse001338 2 8 1 . . . . 2 32.917156 1 . 1 1 1 BMET001338 C2 . . . bmse001338 2 9 1 . . . . 1 23.832388 1 . 1 1 1 BMET001338 C1 . . . bmse001338 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 bmse001338 _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 . . . . . . bmse001338 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 . . bmse001338 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 . . . bmse001338 3 2 . . . bmse001338 3 3 . . . bmse001338 3 4 . . . bmse001338 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 . 8.466925 . 'relative height' bmse001338 3 2 . 9.437273 . 'relative height' bmse001338 3 3 . 10.45332 . 'relative height' bmse001338 3 4 . 15.0 . 'relative height' bmse001338 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 . 1 147.324112 . . . . . . . . . . . bmse001338 3 2 . 1 144.225845 . . . . . . . . . . . bmse001338 3 3 . 1 108.601616 . . . . . . . . . . . bmse001338 3 4 . 1 67.457642 . . . . . . . . . . . bmse001338 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 bmse001338 _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 . . . . . . bmse001338 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 . . bmse001338 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 . . . bmse001338 4 2 . . . bmse001338 4 3 . . . bmse001338 4 4 . . . bmse001338 4 5 . . . bmse001338 4 6 . . . bmse001338 4 7 . . . bmse001338 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 . 4.010481 . 'relative height' bmse001338 4 2 . 4.937826 . 'relative height' bmse001338 4 3 . 4.286293 . 'relative height' bmse001338 4 4 . 7.758816 . 'relative height' bmse001338 4 5 . -14.07229 . 'relative height' bmse001338 4 6 . -15.0 . 'relative height' bmse001338 4 7 . 14.20106 . 'relative height' bmse001338 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 . 1 147.321457 . . . . . . . . . . . bmse001338 4 2 . 1 144.222382 . . . . . . . . . . . bmse001338 4 3 . 1 108.59771 . . . . . . . . . . . bmse001338 4 4 . 1 67.455345 . . . . . . . . . . . bmse001338 4 5 . 1 36.677612 . . . . . . . . . . . bmse001338 4 6 . 1 32.912636 . . . . . . . . . . . bmse001338 4 7 . 1 23.828026 . . . . . . . . . . . bmse001338 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 bmse001338 _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 . . . . . . bmse001338 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001338 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 . . bmse001338 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 . . . bmse001338 5 2 . . . bmse001338 5 3 . . . bmse001338 5 4 . . . bmse001338 5 5 . . . bmse001338 5 6 . . . bmse001338 5 7 . . . bmse001338 5 8 . . . bmse001338 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 . 73615.392578125 . 'relative height' bmse001338 5 2 . 112363.568359375 . 'relative height' bmse001338 5 3 . 249916.8359375 . 'relative height' bmse001338 5 4 . 188741.16015625 . 'relative height' bmse001338 5 5 . 427915.4375 . 'relative height' bmse001338 5 6 . 169417.94140625 . 'relative height' bmse001338 5 7 . 163796.388671875 . 'relative height' bmse001338 5 8 . 731524.400390625 . 'relative height' bmse001338 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 . 1 147.27649659200756 . . . . . . . . . . . bmse001338 5 1 . 2 8.068940653013794 . . . . . . . . . . . bmse001338 5 2 . 1 144.2639588104467 . . . . . . . . . . . bmse001338 5 2 . 2 7.445600398754017 . . . . . . . . . . . bmse001338 5 3 . 1 108.67659660583986 . . . . . . . . . . . bmse001338 5 3 . 2 6.774576619848741 . . . . . . . . . . . bmse001338 5 4 . 1 67.56993537486896 . . . . . . . . . . . bmse001338 5 4 . 2 3.868965932426841 . . . . . . . . . . . bmse001338 5 5 . 1 36.759998521818396 . . . . . . . . . . . bmse001338 5 5 . 2 2.922905383200102 . . . . . . . . . . . bmse001338 5 6 . 1 32.91114189282616 . . . . . . . . . . . bmse001338 5 6 . 2 1.8004611212989743 . . . . . . . . . . . bmse001338 5 7 . 1 32.91855431217139 . . . . . . . . . . . bmse001338 5 7 . 2 1.919575597517227 . . . . . . . . . . . bmse001338 5 8 . 1 23.871546462999092 . . . . . . . . . . . bmse001338 5 8 . 2 1.2397099544640027 . . . . . . . . . . . bmse001338 5 stop_ save_