######################### # 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 bmse001304 _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 . . . . . . bmse001304 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 . . bmse001304 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 . . . bmse001304 1 2 . . . bmse001304 1 3 . . . bmse001304 1 4 . . . bmse001304 1 5 . . . bmse001304 1 6 . . . bmse001304 1 7 . . . bmse001304 1 8 . . . bmse001304 1 9 . . . bmse001304 1 10 . . . bmse001304 1 11 . . . bmse001304 1 12 . . . bmse001304 1 13 . . . bmse001304 1 14 . . . bmse001304 1 15 . . . bmse001304 1 16 . . . bmse001304 1 17 . . . bmse001304 1 18 . . . bmse001304 1 19 . . . bmse001304 1 20 . . . bmse001304 1 21 . . . bmse001304 1 22 . . . bmse001304 1 23 . . . bmse001304 1 24 . . . bmse001304 1 25 . . . bmse001304 1 26 . . . bmse001304 1 27 . . . bmse001304 1 28 . . . bmse001304 1 29 . . . bmse001304 1 30 . . . bmse001304 1 31 . . . bmse001304 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 . 0.49 . 'relative height' bmse001304 1 2 . 0.49 . 'relative height' bmse001304 1 3 . 0.50 . 'relative height' bmse001304 1 4 . 0.47 . 'relative height' bmse001304 1 5 . 0.49 . 'relative height' bmse001304 1 6 . 0.47 . 'relative height' bmse001304 1 7 . 0.58 . 'relative height' bmse001304 1 8 . 0.54 . 'relative height' bmse001304 1 9 . 0.38 . 'relative height' bmse001304 1 10 . 0.37 . 'relative height' bmse001304 1 11 . 0.66 . 'relative height' bmse001304 1 12 . 0.61 . 'relative height' bmse001304 1 13 . 0.36 . 'relative height' bmse001304 1 14 . 0.33 . 'relative height' bmse001304 1 15 . 0.39 . 'relative height' bmse001304 1 16 . 0.37 . 'relative height' bmse001304 1 17 . 0.65 . 'relative height' bmse001304 1 18 . 0.61 . 'relative height' bmse001304 1 19 . 0.29 . 'relative height' bmse001304 1 20 . 0.27 . 'relative height' bmse001304 1 21 . 1.33 . 'relative height' bmse001304 1 22 . 0.14 . 'relative height' bmse001304 1 23 . 0.99 . 'relative height' bmse001304 1 24 . 2.07 . 'relative height' bmse001304 1 25 . 1.06 . 'relative height' bmse001304 1 26 . 1.09 . 'relative height' bmse001304 1 27 . 2.14 . 'relative height' bmse001304 1 28 . 0.97 . 'relative height' bmse001304 1 29 . 0.91 . 'relative height' bmse001304 1 30 . 15.00 . 'relative height' bmse001304 1 31 . 0.85 . 'relative height' bmse001304 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 8.0735 . . . . . . . . . . . bmse001304 1 2 . 1 8.0709 . . . . . . . . . . . bmse001304 1 3 . 1 8.0582 . . . . . . . . . . . bmse001304 1 4 . 1 8.0557 . . . . . . . . . . . bmse001304 1 5 . 1 7.8250 . . . . . . . . . . . bmse001304 1 6 . 1 7.8233 . . . . . . . . . . . bmse001304 1 7 . 1 7.8094 . . . . . . . . . . . bmse001304 1 8 . 1 7.8077 . . . . . . . . . . . bmse001304 1 9 . 1 7.6644 . . . . . . . . . . . bmse001304 1 10 . 1 7.6617 . . . . . . . . . . . bmse001304 1 11 . 1 7.6493 . . . . . . . . . . . bmse001304 1 12 . 1 7.6465 . . . . . . . . . . . bmse001304 1 13 . 1 7.6339 . . . . . . . . . . . bmse001304 1 14 . 1 7.6311 . . . . . . . . . . . bmse001304 1 15 . 1 7.5254 . . . . . . . . . . . bmse001304 1 16 . 1 7.5231 . . . . . . . . . . . bmse001304 1 17 . 1 7.5103 . . . . . . . . . . . bmse001304 1 18 . 1 7.5080 . . . . . . . . . . . bmse001304 1 19 . 1 7.4952 . . . . . . . . . . . bmse001304 1 20 . 1 7.4929 . . . . . . . . . . . bmse001304 1 21 . 1 7.2676 . . . . . . . . . . . bmse001304 1 22 . 1 2.6249 . . . . . . . . . . . bmse001304 1 23 . 1 2.5900 . . . . . . . . . . . bmse001304 1 24 . 1 2.5766 . . . . . . . . . . . bmse001304 1 25 . 1 2.5633 . . . . . . . . . . . bmse001304 1 26 . 1 1.8724 . . . . . . . . . . . bmse001304 1 27 . 1 1.8592 . . . . . . . . . . . bmse001304 1 28 . 1 1.8458 . . . . . . . . . . . bmse001304 1 29 . 1 1.6308 . . . . . . . . . . . bmse001304 1 30 . 1 1.4727 . . . . . . . . . . . bmse001304 1 31 . 1 1.4387 . . . . . . . . . . . bmse001304 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 bmse001304 _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 . . . . . . bmse001304 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 . . bmse001304 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 . . . bmse001304 2 2 . . . bmse001304 2 3 . . . bmse001304 2 4 . . . bmse001304 2 5 . . . bmse001304 2 6 . . . bmse001304 2 7 . . . bmse001304 2 8 . . . bmse001304 2 9 . . . bmse001304 2 10 . . . bmse001304 2 11 . . . bmse001304 2 12 . . . bmse001304 2 13 . . . bmse001304 2 14 . . . bmse001304 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 . 0.56 . 'relative height' bmse001304 2 2 . 0.64 . 'relative height' bmse001304 2 3 . 0.50 . 'relative height' bmse001304 2 4 . 1.71 . 'relative height' bmse001304 2 5 . 0.61 . 'relative height' bmse001304 2 6 . 1.63 . 'relative height' bmse001304 2 7 . 0.76 . 'relative height' bmse001304 2 8 . 1.66 . 'relative height' bmse001304 2 9 . 1.74 . 'relative height' bmse001304 2 10 . 0.92 . 'relative height' bmse001304 2 11 . 1.35 . 'relative height' bmse001304 2 12 . 1.62 . 'relative height' bmse001304 2 13 . 3.74 . 'relative height' bmse001304 2 14 . 1.71 . 'relative height' bmse001304 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 . 1 179.8782 . . . . . . . . . . . bmse001304 2 2 . 1 178.5802 . . . . . . . . . . . bmse001304 2 3 . 1 162.0497 . . . . . . . . . . . bmse001304 2 4 . 1 134.7830 . . . . . . . . . . . bmse001304 2 5 . 1 132.6222 . . . . . . . . . . . bmse001304 2 6 . 1 130.6624 . . . . . . . . . . . bmse001304 2 7 . 1 130.1246 . . . . . . . . . . . bmse001304 2 8 . 1 128.5848 . . . . . . . . . . . bmse001304 2 9 . 1 124.0692 . . . . . . . . . . . bmse001304 2 10 . 1 112.7181 . . . . . . . . . . . bmse001304 2 11 . 1 79.2784 . . . . . . . . . . . bmse001304 2 12 . 1 31.5905 . . . . . . . . . . . bmse001304 2 13 . 1 26.7709 . . . . . . . . . . . bmse001304 2 14 . 1 16.1695 . . . . . . . . . . . bmse001304 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 . . . . 12 179.8782 1 . 1 1 1 BMET001304 C12 . . . bmse001304 2 2 1 . . . . 13 178.5802 1 . 1 1 1 BMET001304 C13 . . . bmse001304 2 3 1 . . . . 14 162.0497 1 . 1 1 1 BMET001304 C14 . . . bmse001304 2 4 1 . . . . 4 134.7830 1 . 1 1 1 BMET001304 C4 . . . bmse001304 2 5 1 . . . . 10 132.6222 1 . 1 1 1 BMET001304 C10 . . . bmse001304 2 6 1 . . . . 3 130.6624 1 . 1 1 1 BMET001304 C3 . . . bmse001304 2 7 1 . . . . 9 130.1246 1 . 1 1 1 BMET001304 C9 . . . bmse001304 2 8 1 . . . . 5 128.5848 1 . 1 1 1 BMET001304 C5 . . . bmse001304 2 9 1 . . . . 6 124.0692 1 . 1 1 1 BMET001304 C6 . . . bmse001304 2 10 1 . . . . 11 112.7181 1 . 1 1 1 BMET001304 C11 . . . bmse001304 2 11 1 . . . . 15 79.2784 1 . 1 1 1 BMET001304 C15 . . . bmse001304 2 12 1 . . . . 9 31.5905 1 . 1 1 1 BMET001304 C9 . . . bmse001304 2 13 1 . . . . 1 26.7709 1 . 1 1 1 BMET001304 C1 . . . bmse001304 2 14 1 . . . . 7 16.1695 1 . 1 1 1 BMET001304 C7 . . . bmse001304 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 bmse001304 _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 . . . . . . bmse001304 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 . . bmse001304 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 . . . bmse001304 3 2 . . . bmse001304 3 3 . . . bmse001304 3 4 . . . bmse001304 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 . 15.00 . 'relative height' bmse001304 3 2 . 14.39 . 'relative height' bmse001304 3 3 . 13.38 . 'relative height' bmse001304 3 4 . 13.20 . 'relative height' bmse001304 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 . 1 134.8279 . . . . . . . . . . . bmse001304 3 2 . 1 130.7076 . . . . . . . . . . . bmse001304 3 3 . 1 128.6299 . . . . . . . . . . . bmse001304 3 4 . 1 124.1128 . . . . . . . . . . . bmse001304 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 bmse001304 _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 . . . . . . bmse001304 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 . . bmse001304 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 . . . bmse001304 4 2 . . . bmse001304 4 3 . . . bmse001304 4 4 . . . bmse001304 4 5 . . . bmse001304 4 6 . . . bmse001304 4 7 . . . bmse001304 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 . 13.01 . 'relative height' bmse001304 4 2 . 6.70 . 'relative height' bmse001304 4 3 . 9.34 . 'relative height' bmse001304 4 4 . 10.16 . 'relative height' bmse001304 4 5 . -10.34 . 'relative height' bmse001304 4 6 . 14.36 . 'relative height' bmse001304 4 7 . -15.00 . 'relative height' bmse001304 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 . 1 134.7860 . . . . . . . . . . . bmse001304 4 2 . 1 130.6658 . . . . . . . . . . . bmse001304 4 3 . 1 128.5855 . . . . . . . . . . . bmse001304 4 4 . 1 124.0687 . . . . . . . . . . . bmse001304 4 5 . 1 31.5920 . . . . . . . . . . . bmse001304 4 6 . 1 26.7717 . . . . . . . . . . . bmse001304 4 7 . 1 16.1703 . . . . . . . . . . . bmse001304 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 bmse001304 _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 . . . . . . bmse001304 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001304 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 . . bmse001304 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 . . . bmse001304 5 2 . . . bmse001304 5 3 . . . bmse001304 5 4 . . . bmse001304 5 5 . . . bmse001304 5 6 . . . bmse001304 5 7 . . . bmse001304 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 . 152169.26 . 'relative height' bmse001304 5 2 . 163150.63 . 'relative height' bmse001304 5 3 . 220004.33 . 'relative height' bmse001304 5 4 . 217702.51 . 'relative height' bmse001304 5 5 . 1331599.03 . 'relative height' bmse001304 5 6 . 514094.45 . 'relative height' bmse001304 5 7 . 346831.80 . 'relative height' bmse001304 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 . 1 134.7982 . . . . . . . . . . . bmse001304 5 1 . 2 7.6427 . . . . . . . . . . . bmse001304 5 2 . 1 130.6097 . . . . . . . . . . . bmse001304 5 2 . 2 7.5130 . . . . . . . . . . . bmse001304 5 3 . 1 128.5427 . . . . . . . . . . . bmse001304 5 3 . 2 8.0634 . . . . . . . . . . . bmse001304 5 4 . 1 124.1102 . . . . . . . . . . . bmse001304 5 4 . 2 7.8160 . . . . . . . . . . . bmse001304 5 5 . 1 26.7888 . . . . . . . . . . . bmse001304 5 5 . 2 1.4738 . . . . . . . . . . . bmse001304 5 6 . 1 31.4559 . . . . . . . . . . . bmse001304 5 6 . 2 1.8589 . . . . . . . . . . . bmse001304 5 7 . 1 16.1643 . . . . . . . . . . . bmse001304 5 7 . 2 2.5730 . . . . . . . . . . . bmse001304 5 stop_ save_