######################### # 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 bmse001231 _Spectral_peak_list.ID 1 _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 . . . . . . bmse001231 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 . . bmse001231 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 . . . bmse001231 1 2 . . . bmse001231 1 3 . . . bmse001231 1 4 . . . bmse001231 1 5 . . . bmse001231 1 6 . . . bmse001231 1 7 . . . bmse001231 1 8 . . . bmse001231 1 9 . . . bmse001231 1 10 . . . bmse001231 1 11 . . . bmse001231 1 12 . . . bmse001231 1 13 . . . bmse001231 1 14 . . . bmse001231 1 15 . . . bmse001231 1 16 . . . bmse001231 1 17 . . . bmse001231 1 18 . . . bmse001231 1 19 . . . bmse001231 1 20 . . . bmse001231 1 21 . . . bmse001231 1 22 . . . bmse001231 1 23 . . . bmse001231 1 24 . . . bmse001231 1 25 . . . bmse001231 1 26 . . . bmse001231 1 27 . . . bmse001231 1 28 . . . bmse001231 1 29 . . . bmse001231 1 30 . . . bmse001231 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 . 1.28 . 'relative height' bmse001231 1 2 . 4.51 . 'relative height' bmse001231 1 3 . 1.75 . 'relative height' bmse001231 1 4 . 1.86 . 'relative height' bmse001231 1 5 . 0.25 . 'relative height' bmse001231 1 6 . 2.82 . 'relative height' bmse001231 1 7 . 0.89 . 'relative height' bmse001231 1 8 . 0.91 . 'relative height' bmse001231 1 9 . 3.25 . 'relative height' bmse001231 1 10 . 0.38 . 'relative height' bmse001231 1 11 . 0.28 . 'relative height' bmse001231 1 12 . 3.02 . 'relative height' bmse001231 1 13 . 0.93 . 'relative height' bmse001231 1 14 . 0.84 . 'relative height' bmse001231 1 15 . 2.86 . 'relative height' bmse001231 1 16 . 0.35 . 'relative height' bmse001231 1 17 . 0.85 . 'relative height' bmse001231 1 18 . 0.92 . 'relative height' bmse001231 1 19 . 0.81 . 'relative height' bmse001231 1 20 . 0.93 . 'relative height' bmse001231 1 21 . 1.32 . 'relative height' bmse001231 1 22 . 1.17 . 'relative height' bmse001231 1 23 . 15.00 . 'relative height' bmse001231 1 24 . 0.25 . 'relative height' bmse001231 1 25 . 0.24 . 'relative height' bmse001231 1 26 . 0.22 . 'relative height' bmse001231 1 27 . 0.20 . 'relative height' bmse001231 1 28 . 0.19 . 'relative height' bmse001231 1 29 . 9.44 . 'relative height' bmse001231 1 30 . 1.28 . 'relative height' bmse001231 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 10.8219 . . . . . . . . . . . bmse001231 1 2 . 1 8.3502 . . . . . . . . . . . bmse001231 1 3 . 1 7.9847 . . . . . . . . . . . bmse001231 1 4 . 1 7.9671 . . . . . . . . . . . bmse001231 1 5 . 1 7.5244 . . . . . . . . . . . bmse001231 1 6 . 1 7.5185 . . . . . . . . . . . bmse001231 1 7 . 1 7.5143 . . . . . . . . . . . bmse001231 1 8 . 1 7.5051 . . . . . . . . . . . bmse001231 1 9 . 1 7.5008 . . . . . . . . . . . bmse001231 1 10 . 1 7.4949 . . . . . . . . . . . bmse001231 1 11 . 1 7.0073 . . . . . . . . . . . bmse001231 1 12 . 1 7.0014 . . . . . . . . . . . bmse001231 1 13 . 1 6.9971 . . . . . . . . . . . bmse001231 1 14 . 1 6.9879 . . . . . . . . . . . bmse001231 1 15 . 1 6.9836 . . . . . . . . . . . bmse001231 1 16 . 1 6.9777 . . . . . . . . . . . bmse001231 1 17 . 1 6.9559 . . . . . . . . . . . bmse001231 1 18 . 1 6.9514 . . . . . . . . . . . bmse001231 1 19 . 1 6.9384 . . . . . . . . . . . bmse001231 1 20 . 1 6.9339 . . . . . . . . . . . bmse001231 1 21 . 1 6.8783 . . . . . . . . . . . bmse001231 1 22 . 1 6.8740 . . . . . . . . . . . bmse001231 1 23 . 1 3.7876 . . . . . . . . . . . bmse001231 1 24 . 1 3.7766 . . . . . . . . . . . bmse001231 1 25 . 1 3.7756 . . . . . . . . . . . bmse001231 1 26 . 1 3.7746 . . . . . . . . . . . bmse001231 1 27 . 1 3.7726 . . . . . . . . . . . bmse001231 1 28 . 1 3.7716 . . . . . . . . . . . bmse001231 1 29 . 1 3.3554 . . . . . . . . . . . bmse001231 1 30 . 1 3.3317 . . . . . . . . . . . bmse001231 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 bmse001231 _Spectral_peak_list.ID 2 _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 . . . . . . bmse001231 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 . . bmse001231 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 . . . bmse001231 2 2 . . . bmse001231 2 3 . . . bmse001231 2 4 . . . bmse001231 2 5 . . . bmse001231 2 6 . . . bmse001231 2 7 . . . bmse001231 2 8 . . . bmse001231 2 9 . . . bmse001231 2 10 . . . bmse001231 2 11 . . . bmse001231 2 12 . . . bmse001231 2 13 . . . bmse001231 2 14 . . . bmse001231 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 . 0.24 . 'relative height' bmse001231 2 2 . 0.16 . 'relative height' bmse001231 2 3 . 0.28 . 'relative height' bmse001231 2 4 . 0.30 . 'relative height' bmse001231 2 5 . 0.41 . 'relative height' bmse001231 2 6 . 1.15 . 'relative height' bmse001231 2 7 . 0.41 . 'relative height' bmse001231 2 8 . 0.28 . 'relative height' bmse001231 2 9 . 0.23 . 'relative height' bmse001231 2 10 . 0.18 . 'relative height' bmse001231 2 11 . 0.25 . 'relative height' bmse001231 2 12 . 1.15 . 'relative height' bmse001231 2 13 . 0.30 . 'relative height' bmse001231 2 14 . 0.31 . 'relative height' bmse001231 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 . 1 174.6247 . . . . . . . . . . . bmse001231 2 2 . 1 162.5778 . . . . . . . . . . . bmse001231 2 3 . 1 158.9559 . . . . . . . . . . . bmse001231 2 4 . 1 157.4550 . . . . . . . . . . . bmse001231 2 5 . 1 153.2119 . . . . . . . . . . . bmse001231 2 6 . 1 130.1001 . . . . . . . . . . . bmse001231 2 7 . 1 127.3319 . . . . . . . . . . . bmse001231 2 8 . 1 124.2350 . . . . . . . . . . . bmse001231 2 9 . 1 123.1548 . . . . . . . . . . . bmse001231 2 10 . 1 116.6202 . . . . . . . . . . . bmse001231 2 11 . 1 115.2016 . . . . . . . . . . . bmse001231 2 12 . 1 113.6044 . . . . . . . . . . . bmse001231 2 13 . 1 102.1389 . . . . . . . . . . . bmse001231 2 14 . 1 55.1514 . . . . . . . . . . . bmse001231 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 . . . . 16 174.6247 1 . 1 1 1 BMET001231 C16 . . . bmse001231 2 2 1 . . . . 11 162.5778 1 . 1 1 1 BMET001231 C11 . . . bmse001231 2 3 1 . . . . 12 158.9559 1 . 1 1 1 BMET001231 C12 . . . bmse001231 2 4 1 . . . . 15 157.4550 1 . 1 1 1 BMET001231 C15 . . . bmse001231 2 5 1 . . . . 9 153.2119 1 . 1 1 1 BMET001231 C9 . . . bmse001231 2 6 1 . . . . 2 130.1001 1 . 1 1 1 BMET001231 C2 . . . bmse001231 2 7 1 . . . . 7 127.3319 1 . 1 1 1 BMET001231 C7 . . . bmse001231 2 8 1 . . . . 10 124.2350 1 . 1 1 1 BMET001231 C10 . . . bmse001231 2 9 1 . . . . 14 123.1548 1 . 1 1 1 BMET001231 C14 . . . bmse001231 2 10 1 . . . . 13 116.6202 1 . 1 1 1 BMET001231 C13 . . . bmse001231 2 11 1 . . . . 4 115.2016 1 . 1 1 1 BMET001231 C4 . . . bmse001231 2 12 1 . . . . 5 113.6044 1 . 1 1 1 BMET001231 C5 . . . bmse001231 2 13 1 . . . . 8 102.1389 1 . 1 1 1 BMET001231 C8 . . . bmse001231 2 14 1 . . . . 1 55.1514 1 . 1 1 1 BMET001231 C1 . . . bmse001231 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 bmse001231 _Spectral_peak_list.ID 3 _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 . . . . . . bmse001231 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 . . bmse001231 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 . . . bmse001231 3 2 . . . bmse001231 3 3 . . . bmse001231 3 4 . . . bmse001231 3 5 . . . bmse001231 3 6 . . . bmse001231 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 . 4.59 . 'relative height' bmse001231 3 2 . 14.87 . 'relative height' bmse001231 3 3 . 5.96 . 'relative height' bmse001231 3 4 . 3.66 . 'relative height' bmse001231 3 5 . 15.00 . 'relative height' bmse001231 3 6 . 3.98 . 'relative height' bmse001231 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 . 1 153.2047 . . . . . . . . . . . bmse001231 3 2 . 1 130.0938 . . . . . . . . . . . bmse001231 3 3 . 1 127.3261 . . . . . . . . . . . bmse001231 3 4 . 1 115.1943 . . . . . . . . . . . bmse001231 3 5 . 1 113.5974 . . . . . . . . . . . bmse001231 3 6 . 1 102.1317 . . . . . . . . . . . bmse001231 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 bmse001231 _Spectral_peak_list.ID 4 _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 . . . . . . bmse001231 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 . . bmse001231 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 . . . bmse001231 4 2 . . . bmse001231 4 3 . . . bmse001231 4 4 . . . bmse001231 4 5 . . . bmse001231 4 6 . . . bmse001231 4 7 . . . bmse001231 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 . 3.25 . 'relative height' bmse001231 4 2 . 12.31 . 'relative height' bmse001231 4 3 . 4.11 . 'relative height' bmse001231 4 4 . 2.50 . 'relative height' bmse001231 4 5 . 15.00 . 'relative height' bmse001231 4 6 . 2.77 . 'relative height' bmse001231 4 7 . 1.71 . 'relative height' bmse001231 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 . 1 153.1998 . . . . . . . . . . . bmse001231 4 2 . 1 130.0896 . . . . . . . . . . . bmse001231 4 3 . 1 127.3212 . . . . . . . . . . . bmse001231 4 4 . 1 115.1895 . . . . . . . . . . . bmse001231 4 5 . 1 113.5921 . . . . . . . . . . . bmse001231 4 6 . 1 102.1275 . . . . . . . . . . . bmse001231 4 7 . 1 55.1440 . . . . . . . . . . . bmse001231 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 bmse001231 _Spectral_peak_list.ID 5 _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' . . 165.64 ppm . . . . . . bmse001231 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001231 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 . . bmse001231 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 . . . bmse001231 5 2 . . . bmse001231 5 3 . . . bmse001231 5 4 . . . bmse001231 5 5 . . . bmse001231 5 6 . . . bmse001231 5 7 . . . bmse001231 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 . 6640.39 . 'relative height' bmse001231 5 2 . 148401.54 . 'relative height' bmse001231 5 3 . 55141.65 . 'relative height' bmse001231 5 4 . 50288.46 . 'relative height' bmse001231 5 5 . 106964.65 . 'relative height' bmse001231 5 6 . 54056.45 . 'relative height' bmse001231 5 7 . 160817.95 . 'relative height' bmse001231 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 . 1 152.6621 . . . . . . . . . . . bmse001231 5 1 . 2 8.3624 . . . . . . . . . . . bmse001231 5 2 . 1 129.8842 . . . . . . . . . . . bmse001231 5 2 . 2 7.5169 . . . . . . . . . . . bmse001231 5 3 . 1 127.0214 . . . . . . . . . . . bmse001231 5 3 . 2 7.9925 . . . . . . . . . . . bmse001231 5 4 . 1 114.9224 . . . . . . . . . . . bmse001231 5 4 . 2 6.9558 . . . . . . . . . . . bmse001231 5 5 . 1 113.3013 . . . . . . . . . . . bmse001231 5 5 . 2 7.0075 . . . . . . . . . . . bmse001231 5 6 . 1 101.8660 . . . . . . . . . . . bmse001231 5 6 . 2 6.8888 . . . . . . . . . . . bmse001231 5 7 . 1 54.8702 . . . . . . . . . . . bmse001231 5 7 . 2 3.7969 . . . . . . . . . . . bmse001231 5 stop_ save_