######################### # 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 bmse001302 _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 . . . . . . bmse001302 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 . . bmse001302 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 . . . bmse001302 1 2 . . . bmse001302 1 3 . . . bmse001302 1 4 . . . bmse001302 1 5 . . . bmse001302 1 6 . . . bmse001302 1 7 . . . bmse001302 1 8 . . . bmse001302 1 9 . . . bmse001302 1 10 . . . bmse001302 1 11 . . . bmse001302 1 12 . . . bmse001302 1 13 . . . bmse001302 1 14 . . . bmse001302 1 15 . . . bmse001302 1 16 . . . bmse001302 1 17 . . . bmse001302 1 18 . . . bmse001302 1 19 . . . bmse001302 1 20 . . . bmse001302 1 21 . . . bmse001302 1 22 . . . bmse001302 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 . 7.91 . 'relative height' bmse001302 1 2 . 8.26 . 'relative height' bmse001302 1 3 . 3.42 . 'relative height' bmse001302 1 4 . 3.13 . 'relative height' bmse001302 1 5 . 6.17 . 'relative height' bmse001302 1 6 . 5.85 . 'relative height' bmse001302 1 7 . 12.46 . 'relative height' bmse001302 1 8 . 6.15 . 'relative height' bmse001302 1 9 . 8.05 . 'relative height' bmse001302 1 10 . 9.97 . 'relative height' bmse001302 1 11 . 10.33 . 'relative height' bmse001302 1 12 . 8.65 . 'relative height' bmse001302 1 13 . 6.32 . 'relative height' bmse001302 1 14 . 2.07 . 'relative height' bmse001302 1 15 . 6.17 . 'relative height' bmse001302 1 16 . 7.13 . 'relative height' bmse001302 1 17 . 6.33 . 'relative height' bmse001302 1 18 . 5.12 . 'relative height' bmse001302 1 19 . 9.53 . 'relative height' bmse001302 1 20 . 12.98 . 'relative height' bmse001302 1 21 . 9.27 . 'relative height' bmse001302 1 22 . 4.64 . 'relative height' bmse001302 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 6.9580 . . . . . . . . . . . bmse001302 1 2 . 1 6.9539 . . . . . . . . . . . bmse001302 1 3 . 1 6.8508 . . . . . . . . . . . bmse001302 1 4 . 1 6.8467 . . . . . . . . . . . bmse001302 1 5 . 1 6.8344 . . . . . . . . . . . bmse001302 1 6 . 1 6.8304 . . . . . . . . . . . bmse001302 1 7 . 1 6.8025 . . . . . . . . . . . bmse001302 1 8 . 1 6.7863 . . . . . . . . . . . bmse001302 1 9 . 1 5.9124 . . . . . . . . . . . bmse001302 1 10 . 1 5.9081 . . . . . . . . . . . bmse001302 1 11 . 1 5.8747 . . . . . . . . . . . bmse001302 1 12 . 1 5.8704 . . . . . . . . . . . bmse001302 1 13 . 1 4.9155 . . . . . . . . . . . bmse001302 1 14 . 1 4.9097 . . . . . . . . . . . bmse001302 1 15 . 1 4.8925 . . . . . . . . . . . bmse001302 1 16 . 1 4.5089 . . . . . . . . . . . bmse001302 1 17 . 1 4.4859 . . . . . . . . . . . bmse001302 1 18 . 1 3.3118 . . . . . . . . . . . bmse001302 1 19 . 1 3.3085 . . . . . . . . . . . bmse001302 1 20 . 1 3.3052 . . . . . . . . . . . bmse001302 1 21 . 1 3.3020 . . . . . . . . . . . bmse001302 1 22 . 1 3.2986 . . . . . . . . . . . bmse001302 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 bmse001302 _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 . . . . . . bmse001302 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 . . bmse001302 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 . . . bmse001302 2 2 . . . bmse001302 2 3 . . . bmse001302 2 4 . . . bmse001302 2 5 . . . bmse001302 2 6 . . . bmse001302 2 7 . . . bmse001302 2 8 . . . bmse001302 2 9 . . . bmse001302 2 10 . . . bmse001302 2 11 . . . bmse001302 2 12 . . . bmse001302 2 13 . . . bmse001302 2 14 . . . bmse001302 2 15 . . . bmse001302 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' bmse001302 2 2 . 0.18 . 'relative height' bmse001302 2 3 . 0.16 . 'relative height' bmse001302 2 4 . 0.22 . 'relative height' bmse001302 2 5 . 0.21 . 'relative height' bmse001302 2 6 . 0.21 . 'relative height' bmse001302 2 7 . 0.22 . 'relative height' bmse001302 2 8 . 0.36 . 'relative height' bmse001302 2 9 . 0.41 . 'relative height' bmse001302 2 10 . 0.39 . 'relative height' bmse001302 2 11 . 0.18 . 'relative height' bmse001302 2 12 . 0.33 . 'relative height' bmse001302 2 13 . 0.38 . 'relative height' bmse001302 2 14 . 0.39 . 'relative height' bmse001302 2 15 . 0.40 . 'relative height' bmse001302 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 . 1 198.4080 . . . . . . . . . . . bmse001302 2 2 . 1 169.0078 . . . . . . . . . . . bmse001302 2 3 . 1 165.3637 . . . . . . . . . . . bmse001302 2 4 . 1 164.5424 . . . . . . . . . . . bmse001302 2 5 . 1 147.1746 . . . . . . . . . . . bmse001302 2 6 . 1 146.3528 . . . . . . . . . . . bmse001302 2 7 . 1 129.8861 . . . . . . . . . . . bmse001302 2 8 . 1 120.9241 . . . . . . . . . . . bmse001302 2 9 . 1 116.0720 . . . . . . . . . . . bmse001302 2 10 . 1 115.8725 . . . . . . . . . . . bmse001302 2 11 . 1 101.7912 . . . . . . . . . . . bmse001302 2 12 . 1 97.3736 . . . . . . . . . . . bmse001302 2 13 . 1 96.3534 . . . . . . . . . . . bmse001302 2 14 . 1 85.1528 . . . . . . . . . . . bmse001302 2 15 . 1 73.6937 . . . . . . . . . . . bmse001302 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 . . . . 13 198.4080 1 . 1 1 1 BMET001302 C13 . . . bmse001302 2 2 1 . . . . 11 169.0078 1 . 1 1 1 BMET001302 C11 . . . bmse001302 2 3 1 . . . . 10 165.3637 1 . 1 1 1 BMET001302 C10 . . . bmse001302 2 4 1 . . . . 12 164.5424 1 . 1 1 1 BMET001302 C12 . . . bmse001302 2 5 1 . . . . 8 147.1746 1 . 1 1 1 BMET001302 C8 . . . bmse001302 2 6 1 . . . . 9 146.3528 1 . 1 1 1 BMET001302 C9 . . . bmse001302 2 7 1 . . . . 6 129.8861 1 . 1 1 1 BMET001302 C6 . . . bmse001302 2 8 1 . . . . 1 120.9241 1 . 1 1 1 BMET001302 C1 . . . bmse001302 2 9 1 . . . . 3 116.0720 1 . 1 1 1 BMET001302 C3 . . . bmse001302 2 10 1 . . . . 2 115.8725 1 . 1 1 1 BMET001302 C2 . . . bmse001302 2 11 1 . . . . 7 101.7912 1 . 1 1 1 BMET001302 C7 . . . bmse001302 2 12 1 . . . . 4 97.3736 1 . 1 1 1 BMET001302 C4 . . . bmse001302 2 13 1 . . . . 5 96.3534 1 . 1 1 1 BMET001302 C5 . . . bmse001302 2 14 1 . . . . 15 85.1528 1 . 1 1 1 BMET001302 C15 . . . bmse001302 2 15 1 . . . . 14 73.6937 1 . 1 1 1 BMET001302 C14 . . . bmse001302 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 bmse001302 _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 . . . . . . bmse001302 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 . . bmse001302 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 . . . bmse001302 3 2 . . . bmse001302 3 3 . . . bmse001302 3 4 . . . bmse001302 3 5 . . . bmse001302 3 6 . . . bmse001302 3 7 . . . bmse001302 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 . 13.32 . 'relative height' bmse001302 3 2 . 14.72 . 'relative height' bmse001302 3 3 . 15.00 . 'relative height' bmse001302 3 4 . 11.81 . 'relative height' bmse001302 3 5 . 13.10 . 'relative height' bmse001302 3 6 . 13.25 . 'relative height' bmse001302 3 7 . 13.46 . 'relative height' bmse001302 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 . 1 120.9147 . . . . . . . . . . . bmse001302 3 2 . 1 116.0632 . . . . . . . . . . . bmse001302 3 3 . 1 115.8619 . . . . . . . . . . . bmse001302 3 4 . 1 97.3634 . . . . . . . . . . . bmse001302 3 5 . 1 96.3442 . . . . . . . . . . . bmse001302 3 6 . 1 85.1448 . . . . . . . . . . . bmse001302 3 7 . 1 73.6854 . . . . . . . . . . . bmse001302 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 bmse001302 _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 . . . . . . bmse001302 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 . . bmse001302 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 . . . bmse001302 4 2 . . . bmse001302 4 3 . . . bmse001302 4 4 . . . bmse001302 4 5 . . . bmse001302 4 6 . . . bmse001302 4 7 . . . bmse001302 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 . 10.45 . 'relative height' bmse001302 4 2 . 15.00 . 'relative height' bmse001302 4 3 . 13.68 . 'relative height' bmse001302 4 4 . 8.90 . 'relative height' bmse001302 4 5 . 10.12 . 'relative height' bmse001302 4 6 . 10.28 . 'relative height' bmse001302 4 7 . 12.22 . 'relative height' bmse001302 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 . 1 120.9189 . . . . . . . . . . . bmse001302 4 2 . 1 116.0682 . . . . . . . . . . . bmse001302 4 3 . 1 115.8662 . . . . . . . . . . . bmse001302 4 4 . 1 97.3682 . . . . . . . . . . . bmse001302 4 5 . 1 96.3489 . . . . . . . . . . . bmse001302 4 6 . 1 85.1509 . . . . . . . . . . . bmse001302 4 7 . 1 73.6913 . . . . . . . . . . . bmse001302 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 bmse001302 _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 . . . . . . bmse001302 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001302 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 . . bmse001302 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 . . . bmse001302 5 2 . . . bmse001302 5 3 . . . bmse001302 5 4 . . . bmse001302 5 5 . . . bmse001302 5 6 . . . bmse001302 5 7 . . . bmse001302 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 . 142034.42 . 'relative height' bmse001302 5 2 . 131473.85 . 'relative height' bmse001302 5 3 . 219611.40 . 'relative height' bmse001302 5 4 . 265850.79 . 'relative height' bmse001302 5 5 . 233487.20 . 'relative height' bmse001302 5 6 . 205136.06 . 'relative height' bmse001302 5 7 . 211865.79 . 'relative height' bmse001302 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 . 1 120.9197 . . . . . . . . . . . bmse001302 5 1 . 2 6.8275 . . . . . . . . . . . bmse001302 5 2 . 1 116.0869 . . . . . . . . . . . bmse001302 5 2 . 2 6.7895 . . . . . . . . . . . bmse001302 5 3 . 1 115.8680 . . . . . . . . . . . bmse001302 5 3 . 2 6.9496 . . . . . . . . . . . bmse001302 5 4 . 1 97.3224 . . . . . . . . . . . bmse001302 5 4 . 2 5.9016 . . . . . . . . . . . bmse001302 5 5 . 1 96.3406 . . . . . . . . . . . bmse001302 5 5 . 2 5.8638 . . . . . . . . . . . bmse001302 5 6 . 1 84.9756 . . . . . . . . . . . bmse001302 5 6 . 2 4.8979 . . . . . . . . . . . bmse001302 5 7 . 1 73.6302 . . . . . . . . . . . bmse001302 5 7 . 2 4.4944 . . . . . . . . . . . bmse001302 5 stop_ save_