######################### # 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 bmse001310 _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 . . . . . . bmse001310 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 . . bmse001310 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 . . . bmse001310 1 2 . . . bmse001310 1 3 . . . bmse001310 1 4 . . . bmse001310 1 5 . . . bmse001310 1 6 . . . bmse001310 1 7 . . . bmse001310 1 8 . . . bmse001310 1 9 . . . bmse001310 1 10 . . . bmse001310 1 11 . . . bmse001310 1 12 . . . bmse001310 1 13 . . . bmse001310 1 14 . . . bmse001310 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 . 2.39 . 'relative height' bmse001310 1 2 . 1.05 . 'relative height' bmse001310 1 3 . 0.64 . 'relative height' bmse001310 1 4 . 0.60 . 'relative height' bmse001310 1 5 . 3.67 . 'relative height' bmse001310 1 6 . 1.06 . 'relative height' bmse001310 1 7 . 0.94 . 'relative height' bmse001310 1 8 . 15.00 . 'relative height' bmse001310 1 9 . 2.46 . 'relative height' bmse001310 1 10 . 14.55 . 'relative height' bmse001310 1 11 . 4.16 . 'relative height' bmse001310 1 12 . 0.58 . 'relative height' bmse001310 1 13 . 0.59 . 'relative height' bmse001310 1 14 . 12.04 . 'relative height' bmse001310 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 10.4787 . . . . . . . . . . . bmse001310 1 2 . 1 10.2247 . . . . . . . . . . . bmse001310 1 3 . 1 8.2263 . . . . . . . . . . . bmse001310 1 4 . 1 8.2097 . . . . . . . . . . . bmse001310 1 5 . 1 7.1141 . . . . . . . . . . . bmse001310 1 6 . 1 6.6278 . . . . . . . . . . . bmse001310 1 7 . 1 6.6115 . . . . . . . . . . . bmse001310 1 8 . 1 3.9211 . . . . . . . . . . . bmse001310 1 9 . 1 3.3560 . . . . . . . . . . . bmse001310 1 10 . 1 2.5066 . . . . . . . . . . . bmse001310 1 11 . 1 2.5005 . . . . . . . . . . . bmse001310 1 12 . 1 2.4590 . . . . . . . . . . . bmse001310 1 13 . 1 2.4467 . . . . . . . . . . . bmse001310 1 14 . 1 2.2012 . . . . . . . . . . . bmse001310 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 bmse001310 _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 . . . . . . bmse001310 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 . . bmse001310 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 . . . bmse001310 2 2 . . . bmse001310 2 3 . . . bmse001310 2 4 . . . bmse001310 2 5 . . . bmse001310 2 6 . . . bmse001310 2 7 . . . bmse001310 2 8 . . . bmse001310 2 9 . . . bmse001310 2 10 . . . bmse001310 2 11 . . . bmse001310 2 12 . . . bmse001310 2 13 . . . bmse001310 2 14 . . . bmse001310 2 15 . . . bmse001310 2 16 . . . bmse001310 2 17 . . . bmse001310 2 18 . . . bmse001310 2 19 . . . bmse001310 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 . 0.20 . 'relative height' bmse001310 2 2 . 0.07 . 'relative height' bmse001310 2 3 . 0.09 . 'relative height' bmse001310 2 4 . 0.16 . 'relative height' bmse001310 2 5 . 0.10 . 'relative height' bmse001310 2 6 . 0.08 . 'relative height' bmse001310 2 7 . 0.13 . 'relative height' bmse001310 2 8 . 0.07 . 'relative height' bmse001310 2 9 . 0.13 . 'relative height' bmse001310 2 10 . 0.07 . 'relative height' bmse001310 2 11 . 0.08 . 'relative height' bmse001310 2 12 . 0.17 . 'relative height' bmse001310 2 13 . 0.15 . 'relative height' bmse001310 2 14 . 0.17 . 'relative height' bmse001310 2 15 . 0.07 . 'relative height' bmse001310 2 16 . 0.12 . 'relative height' bmse001310 2 17 . 0.29 . 'relative height' bmse001310 2 18 . 0.30 . 'relative height' bmse001310 2 19 . 0.27 . 'relative height' bmse001310 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 . 1 186.5398 . . . . . . . . . . . bmse001310 2 2 . 1 166.2328 . . . . . . . . . . . bmse001310 2 3 . 1 163.0395 . . . . . . . . . . . bmse001310 2 4 . 1 162.2988 . . . . . . . . . . . bmse001310 2 5 . 1 160.6160 . . . . . . . . . . . bmse001310 2 6 . 1 151.8098 . . . . . . . . . . . bmse001310 2 7 . 1 150.7830 . . . . . . . . . . . bmse001310 2 8 . 1 147.9814 . . . . . . . . . . . bmse001310 2 9 . 1 137.3657 . . . . . . . . . . . bmse001310 2 10 . 1 135.8823 . . . . . . . . . . . bmse001310 2 11 . 1 120.7119 . . . . . . . . . . . bmse001310 2 12 . 1 114.2546 . . . . . . . . . . . bmse001310 2 13 . 1 112.9798 . . . . . . . . . . . bmse001310 2 14 . 1 112.7422 . . . . . . . . . . . bmse001310 2 15 . 1 109.0341 . . . . . . . . . . . bmse001310 2 16 . 1 94.9884 . . . . . . . . . . . bmse001310 2 17 . 1 56.6759 . . . . . . . . . . . bmse001310 2 18 . 1 21.4479 . . . . . . . . . . . bmse001310 2 19 . 1 9.5500 . . . . . . . . . . . bmse001310 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 . . . . 5 186.5398 1 . 1 1 1 BMET001310 C5 . . . bmse001310 2 2 1 . . . . 18 166.2328 1 . 1 1 1 BMET001310 C18 . . . bmse001310 2 3 1 . . . . 17 163.0395 1 . 1 1 1 BMET001310 C17 . . . bmse001310 2 4 1 . . . . 9 162.2988 1 . 1 1 1 BMET001310 C9 . . . bmse001310 2 6 1 . . . . 13 151.8098 1 . 1 1 1 BMET001310 C13 . . . bmse001310 2 9 1 . . . . 12 137.3657 1 . 1 1 1 BMET001310 C12 . . . bmse001310 2 10 1 . . . . 8 135.8823 1 . 1 1 1 BMET001310 C8 . . . bmse001310 2 11 1 . . . . 7 120.7119 1 . 1 1 1 BMET001310 C7 . . . bmse001310 2 12 1 . . . . 10 114.2546 1 . 1 1 1 BMET001310 C10 . . . bmse001310 2 13 1 . . . . 6 112.9798 1 . 1 1 1 BMET001310 C6 . . . bmse001310 2 14 1 . . . . 4 112.7422 1 . 1 1 1 BMET001310 C4 . . . bmse001310 2 15 1 . . . . 11 109.0341 1 . 1 1 1 BMET001310 C11 . . . bmse001310 2 16 1 . . . . 19 94.9884 1 . 1 1 1 BMET001310 C19 . . . bmse001310 2 17 1 . . . . 3 56.6759 1 . 1 1 1 BMET001310 C3 . . . bmse001310 2 18 1 . . . . 1 21.4479 1 . 1 1 1 BMET001310 C1 . . . bmse001310 2 19 1 . . . . 2 9.5500 1 . 1 1 1 BMET001310 C2 . . . bmse001310 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 bmse001310 _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 . . . . . . bmse001310 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 . . bmse001310 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 . . . bmse001310 3 2 . . . bmse001310 3 3 . . . bmse001310 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 . 13.82 . 'relative height' bmse001310 3 2 . 15.00 . 'relative height' bmse001310 3 3 . 7.73 . 'relative height' bmse001310 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 . 1 186.3995 . . . . . . . . . . . bmse001310 3 2 . 1 112.6030 . . . . . . . . . . . bmse001310 3 3 . 1 94.8496 . . . . . . . . . . . bmse001310 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 bmse001310 _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 . . . . . . bmse001310 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 . . bmse001310 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 . . . bmse001310 4 2 . . . bmse001310 4 3 . . . bmse001310 4 4 . . . bmse001310 4 5 . . . bmse001310 4 6 . . . bmse001310 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 . 2.90 . 'relative height' bmse001310 4 2 . 4.42 . 'relative height' bmse001310 4 3 . 1.90 . 'relative height' bmse001310 4 4 . 11.02 . 'relative height' bmse001310 4 5 . 1.02 . 'relative height' bmse001310 4 6 . 9.41 . 'relative height' bmse001310 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 . 1 186.3861 . . . . . . . . . . . bmse001310 4 2 . 1 112.5877 . . . . . . . . . . . bmse001310 4 3 . 1 94.8340 . . . . . . . . . . . bmse001310 4 4 . 1 56.5232 . . . . . . . . . . . bmse001310 4 5 . 1 21.2523 . . . . . . . . . . . bmse001310 4 6 . 1 9.3994 . . . . . . . . . . . bmse001310 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 bmse001310 _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 . . . . . . bmse001310 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001310 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 . . bmse001310 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 . . . bmse001310 5 2 . . . bmse001310 5 3 . . . bmse001310 5 4 . . . bmse001310 5 5 . . . bmse001310 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 . 130130.85 . 'relative height' bmse001310 5 2 . 94847.24 . 'relative height' bmse001310 5 3 . 413973.31 . 'relative height' bmse001310 5 4 . 269550.21 . 'relative height' bmse001310 5 5 . 247280.21 . 'relative height' bmse001310 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 . 1 112.6454 . . . . . . . . . . . bmse001310 5 1 . 2 7.1073 . . . . . . . . . . . bmse001310 5 2 . 1 94.9983 . . . . . . . . . . . bmse001310 5 2 . 2 6.6162 . . . . . . . . . . . bmse001310 5 3 . 1 56.7598 . . . . . . . . . . . bmse001310 5 3 . 2 3.9107 . . . . . . . . . . . bmse001310 5 4 . 1 21.3083 . . . . . . . . . . . bmse001310 5 4 . 2 2.4998 . . . . . . . . . . . bmse001310 5 5 . 1 9.5410 . . . . . . . . . . . bmse001310 5 5 . 2 2.1983 . . . . . . . . . . . bmse001310 5 stop_ save_