######################### # 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 bmse001316 _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.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 . . . . . . bmse001316 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 . . bmse001316 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 . . . bmse001316 1 2 . . . bmse001316 1 3 . . . bmse001316 1 4 . . . bmse001316 1 5 . . . bmse001316 1 6 . . . bmse001316 1 7 . . . bmse001316 1 8 . . . bmse001316 1 9 . . . bmse001316 1 10 . . . bmse001316 1 11 . . . bmse001316 1 12 . . . bmse001316 1 13 . . . bmse001316 1 14 . . . bmse001316 1 15 . . . bmse001316 1 16 . . . bmse001316 1 17 . . . bmse001316 1 18 . . . bmse001316 1 19 . . . bmse001316 1 20 . . . bmse001316 1 21 . . . bmse001316 1 22 . . . bmse001316 1 23 . . . bmse001316 1 24 . . . bmse001316 1 25 . . . bmse001316 1 26 . . . bmse001316 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 . 0.2284634 . 'relative height' bmse001316 1 2 . 1.611854 . 'relative height' bmse001316 1 3 . 2.333794 . 'relative height' bmse001316 1 4 . 1.16148 . 'relative height' bmse001316 1 5 . 1.004198 . 'relative height' bmse001316 1 6 . 0.6626201 . 'relative height' bmse001316 1 7 . 1.30243 . 'relative height' bmse001316 1 8 . 1.082964 . 'relative height' bmse001316 1 9 . 0.1278383 . 'relative height' bmse001316 1 10 . 1.479895 . 'relative height' bmse001316 1 11 . 1.02134 . 'relative height' bmse001316 1 12 . 0.2603602 . 'relative height' bmse001316 1 13 . 0.1913469 . 'relative height' bmse001316 1 14 . 0.4140996 . 'relative height' bmse001316 1 15 . 0.3885843 . 'relative height' bmse001316 1 16 . 1.400045 . 'relative height' bmse001316 1 17 . 0.9858205 . 'relative height' bmse001316 1 18 . 2.24409 . 'relative height' bmse001316 1 19 . 2.170237 . 'relative height' bmse001316 1 20 . 0.4282961 . 'relative height' bmse001316 1 21 . 0.2629824 . 'relative height' bmse001316 1 22 . 1.767104 . 'relative height' bmse001316 1 23 . 1.857631 . 'relative height' bmse001316 1 24 . 2.308974 . 'relative height' bmse001316 1 25 . 2.073627 . 'relative height' bmse001316 1 26 . 9.707612 . 'relative height' bmse001316 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 10.697715 . . . . . . . . . . . bmse001316 1 2 . 1 7.847771 . . . . . . . . . . . bmse001316 1 3 . 1 7.816355 . . . . . . . . . . . bmse001316 1 4 . 1 7.734055 . . . . . . . . . . . bmse001316 1 5 . 1 7.729492 . . . . . . . . . . . bmse001316 1 6 . 1 7.722715 . . . . . . . . . . . bmse001316 1 7 . 1 7.718609 . . . . . . . . . . . bmse001316 1 8 . 1 7.715179 . . . . . . . . . . . bmse001316 1 9 . 1 7.709462 . . . . . . . . . . . bmse001316 1 10 . 1 7.677752 . . . . . . . . . . . bmse001316 1 11 . 1 7.646361 . . . . . . . . . . . bmse001316 1 12 . 1 7.481699 . . . . . . . . . . . bmse001316 1 13 . 1 7.478477 . . . . . . . . . . . bmse001316 1 14 . 1 7.474076 . . . . . . . . . . . bmse001316 1 15 . 1 7.470672 . . . . . . . . . . . bmse001316 1 16 . 1 7.463918 . . . . . . . . . . . bmse001316 1 17 . 1 7.456395 . . . . . . . . . . . bmse001316 1 18 . 1 7.451735 . . . . . . . . . . . bmse001316 1 19 . 1 7.449284 . . . . . . . . . . . bmse001316 1 20 . 1 7.442509 . . . . . . . . . . . bmse001316 1 21 . 1 7.438597 . . . . . . . . . . . bmse001316 1 22 . 1 6.030472 . . . . . . . . . . . bmse001316 1 23 . 1 6.026106 . . . . . . . . . . . bmse001316 1 24 . 1 5.935907 . . . . . . . . . . . bmse001316 1 25 . 1 5.93155 . . . . . . . . . . . bmse001316 1 26 . 1 3.883868 . . . . . . . . . . . bmse001316 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 bmse001316 _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.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 . . . . . . bmse001316 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 . . bmse001316 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 . . . bmse001316 2 2 . . . bmse001316 2 3 . . . bmse001316 2 4 . . . bmse001316 2 5 . . . bmse001316 2 6 . . . bmse001316 2 7 . . . bmse001316 2 8 . . . bmse001316 2 9 . . . bmse001316 2 10 . . . bmse001316 2 11 . . . bmse001316 2 12 . . . bmse001316 2 13 . . . bmse001316 2 14 . . . bmse001316 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 . 0.3645188 . 'relative height' bmse001316 2 2 . 0.3270268 . 'relative height' bmse001316 2 3 . 0.3364797 . 'relative height' bmse001316 2 4 . 0.3118065 . 'relative height' bmse001316 2 5 . 0.4382613 . 'relative height' bmse001316 2 6 . 0.3250658 . 'relative height' bmse001316 2 7 . 0.3851546 . 'relative height' bmse001316 2 8 . 0.9136201 . 'relative height' bmse001316 2 9 . 0.8905751 . 'relative height' bmse001316 2 10 . 0.4392524 . 'relative height' bmse001316 2 11 . 0.2320783 . 'relative height' bmse001316 2 12 . 0.3813332 . 'relative height' bmse001316 2 13 . 0.4492173 . 'relative height' bmse001316 2 14 . 0.4126975 . 'relative height' bmse001316 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 . 1 191.789673 . . . . . . . . . . . bmse001316 2 2 . 1 166.2612 . . . . . . . . . . . bmse001316 2 3 . 1 165.066223 . . . . . . . . . . . bmse001316 2 4 . 1 162.703842 . . . . . . . . . . . bmse001316 2 5 . 1 141.872833 . . . . . . . . . . . bmse001316 2 6 . 1 134.919739 . . . . . . . . . . . bmse001316 2 7 . 1 130.381714 . . . . . . . . . . . bmse001316 2 8 . 1 129.093185 . . . . . . . . . . . bmse001316 2 9 . 1 128.433426 . . . . . . . . . . . bmse001316 2 10 . 1 127.4935 . . . . . . . . . . . bmse001316 2 11 . 1 105.132515 . . . . . . . . . . . bmse001316 2 12 . 1 95.833328 . . . . . . . . . . . bmse001316 2 13 . 1 91.700485 . . . . . . . . . . . bmse001316 2 14 . 1 56.068851 . . . . . . . . . . . bmse001316 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 . . . . 13 191.789673 1 . 1 1 1 BMET001316 C13 . . . bmse001316 2 2 1 . . . . 14 166.2612 1 . 1 1 1 BMET001316 C14 . . . bmse001316 2 3 1 . . . . 12 165.066223 1 . 1 1 1 BMET001316 C12 . . . bmse001316 2 4 1 . . . . 15 162.703842 1 . 1 1 1 BMET001316 C15 . . . bmse001316 2 5 1 . . . . 7 141.872833 1 . 1 1 1 BMET001316 C7 . . . bmse001316 2 6 1 . . . . 11 134.919739 1 . 1 1 1 BMET001316 C11 . . . bmse001316 2 7 1 . . . . 2 130.381714 1 . 1 1 1 BMET001316 C2 . . . bmse001316 2 8 1 . . . . 3 129.093185 1 . 1 1 1 BMET001316 C3 . . . bmse001316 2 9 1 . . . . 5 128.433426 1 . 1 1 1 BMET001316 C5 . . . bmse001316 2 10 1 . . . . 8 127.4935 1 . 1 1 1 BMET001316 C8 . . . bmse001316 2 11 1 . . . . 16 105.132515 1 . 1 1 1 BMET001316 C16 . . . bmse001316 2 12 1 . . . . 9 95.833328 1 . 1 1 1 BMET001316 C9 . . . bmse001316 2 13 1 . . . . 10 91.700485 1 . 1 1 1 BMET001316 C10 . . . bmse001316 2 14 1 . . . . 1 56.068851 1 . 1 1 1 BMET001316 C1 . . . bmse001316 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 bmse001316 _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.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 . . . . . . bmse001316 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 . . bmse001316 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 . . . bmse001316 3 2 . . . bmse001316 3 3 . . . bmse001316 3 4 . . . bmse001316 3 5 . . . bmse001316 3 6 . . . bmse001316 3 7 . . . bmse001316 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 . 7.235068 . 'relative height' bmse001316 3 2 . 6.177192 . 'relative height' bmse001316 3 3 . 14.01009 . 'relative height' bmse001316 3 4 . 15.0 . 'relative height' bmse001316 3 5 . 6.690987 . 'relative height' bmse001316 3 6 . 5.243493 . 'relative height' bmse001316 3 7 . 7.684874 . 'relative height' bmse001316 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 . 1 141.612595 . . . . . . . . . . . bmse001316 3 2 . 1 130.122025 . . . . . . . . . . . bmse001316 3 3 . 1 128.834244 . . . . . . . . . . . bmse001316 3 4 . 1 128.172913 . . . . . . . . . . . bmse001316 3 5 . 1 127.23275 . . . . . . . . . . . bmse001316 3 6 . 1 95.572601 . . . . . . . . . . . bmse001316 3 7 . 1 91.440277 . . . . . . . . . . . bmse001316 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 bmse001316 _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.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 . . . . . . bmse001316 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 . . bmse001316 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 . . . bmse001316 4 2 . . . bmse001316 4 3 . . . bmse001316 4 4 . . . bmse001316 4 5 . . . bmse001316 4 6 . . . bmse001316 4 7 . . . bmse001316 4 8 . . . bmse001316 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 . 7.79006 . 'relative height' bmse001316 4 2 . 5.656745 . 'relative height' bmse001316 4 3 . 10.73795 . 'relative height' bmse001316 4 4 . 15.0 . 'relative height' bmse001316 4 5 . 7.043406 . 'relative height' bmse001316 4 6 . 5.312476 . 'relative height' bmse001316 4 7 . 7.215909 . 'relative height' bmse001316 4 8 . 1.770212 . 'relative height' bmse001316 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 . 1 141.618591 . . . . . . . . . . . bmse001316 4 2 . 1 130.128098 . . . . . . . . . . . bmse001316 4 3 . 1 128.840469 . . . . . . . . . . . bmse001316 4 4 . 1 128.177765 . . . . . . . . . . . bmse001316 4 5 . 1 127.238106 . . . . . . . . . . . bmse001316 4 6 . 1 95.57843 . . . . . . . . . . . bmse001316 4 7 . 1 91.445442 . . . . . . . . . . . bmse001316 4 8 . 1 55.813389 . . . . . . . . . . . bmse001316 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 bmse001316 _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.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 . . . . . . bmse001316 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001316 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 . . bmse001316 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 . . . bmse001316 5 2 . . . bmse001316 5 3 . . . bmse001316 5 4 . . . bmse001316 5 5 . . . bmse001316 5 6 . . . bmse001316 5 7 . . . bmse001316 5 8 . . . bmse001316 5 9 . . . bmse001316 5 10 . . . bmse001316 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 . 97455.63671875 . 'relative height' bmse001316 5 2 . 111812.224609375 . 'relative height' bmse001316 5 3 . 142692.201171875 . 'relative height' bmse001316 5 4 . 255984.279296875 . 'relative height' bmse001316 5 5 . 431412.28125 . 'relative height' bmse001316 5 6 . 118482.025390625 . 'relative height' bmse001316 5 7 . 102932.810546875 . 'relative height' bmse001316 5 8 . 212062.263671875 . 'relative height' bmse001316 5 9 . 183813.12890625 . 'relative height' bmse001316 5 10 . 419475.1328125 . 'relative height' bmse001316 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 . 1 141.61481793519712 . . . . . . . . . . . bmse001316 5 1 . 2 7.637607911356794 . . . . . . . . . . . bmse001316 5 2 . 1 141.61481793519712 . . . . . . . . . . . bmse001316 5 2 . 2 7.674374316578344 . . . . . . . . . . . bmse001316 5 3 . 1 130.1996606041644 . . . . . . . . . . . bmse001316 5 3 . 2 7.441520416841857 . . . . . . . . . . . bmse001316 5 4 . 1 128.95784432547464 . . . . . . . . . . . bmse001316 5 4 . 2 7.451324791567603 . . . . . . . . . . . bmse001316 5 5 . 1 128.19364969243478 . . . . . . . . . . . bmse001316 5 5 . 2 7.718494002844205 . . . . . . . . . . . bmse001316 5 6 . 1 127.23840640113497 . . . . . . . . . . . bmse001316 5 6 . 2 7.809184469057363 . . . . . . . . . . . bmse001316 5 7 . 1 127.23840640113497 . . . . . . . . . . . bmse001316 5 7 . 2 7.84104868691604 . . . . . . . . . . . bmse001316 5 8 . 1 95.57058301566522 . . . . . . . . . . . bmse001316 5 8 . 2 5.928541990413691 . . . . . . . . . . . bmse001316 5 9 . 1 91.49672175808503 . . . . . . . . . . . bmse001316 5 9 . 2 6.023971237744294 . . . . . . . . . . . bmse001316 5 10 . 1 55.80933515475106 . . . . . . . . . . . bmse001316 5 10 . 2 3.879544391479334 . . . . . . . . . . . bmse001316 5 stop_ save_