######################### # 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 bmse001340 _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001340 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 . . bmse001340 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 . . . bmse001340 1 2 . . . bmse001340 1 3 . . . bmse001340 1 4 . . . bmse001340 1 5 . . . bmse001340 1 6 . . . bmse001340 1 7 . . . bmse001340 1 8 . . . bmse001340 1 9 . . . bmse001340 1 10 . . . bmse001340 1 11 . . . bmse001340 1 12 . . . bmse001340 1 13 . . . bmse001340 1 14 . . . bmse001340 1 15 . . . bmse001340 1 16 . . . bmse001340 1 17 . . . bmse001340 1 18 . . . bmse001340 1 19 . . . bmse001340 1 20 . . . bmse001340 1 21 . . . bmse001340 1 22 . . . bmse001340 1 23 . . . bmse001340 1 24 . . . bmse001340 1 25 . . . bmse001340 1 26 . . . bmse001340 1 27 . . . bmse001340 1 28 . . . bmse001340 1 29 . . . bmse001340 1 30 . . . bmse001340 1 31 . . . bmse001340 1 32 . . . bmse001340 1 33 . . . bmse001340 1 34 . . . bmse001340 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 . 0.6558646 . 'relative height' bmse001340 1 2 . 1.002056 . 'relative height' bmse001340 1 3 . 0.76444 . 'relative height' bmse001340 1 4 . 0.8057933 . 'relative height' bmse001340 1 5 . 0.5383576 . 'relative height' bmse001340 1 6 . 0.5404516 . 'relative height' bmse001340 1 7 . 0.6936668 . 'relative height' bmse001340 1 8 . 0.6721732 . 'relative height' bmse001340 1 9 . 0.6770734 . 'relative height' bmse001340 1 10 . 0.6367296 . 'relative height' bmse001340 1 11 . 0.3380415 . 'relative height' bmse001340 1 12 . 0.6366732 . 'relative height' bmse001340 1 13 . 0.7346118 . 'relative height' bmse001340 1 14 . 0.6846417 . 'relative height' bmse001340 1 15 . 0.4498693 . 'relative height' bmse001340 1 16 . 0.4583864 . 'relative height' bmse001340 1 17 . 0.5144728 . 'relative height' bmse001340 1 18 . 0.5955379 . 'relative height' bmse001340 1 19 . 0.2534663 . 'relative height' bmse001340 1 20 . 0.2361328 . 'relative height' bmse001340 1 21 . 0.3537271 . 'relative height' bmse001340 1 22 . 0.3651684 . 'relative height' bmse001340 1 23 . 0.4024609 . 'relative height' bmse001340 1 24 . 0.5686879 . 'relative height' bmse001340 1 25 . 0.4039415 . 'relative height' bmse001340 1 26 . 0.3176213 . 'relative height' bmse001340 1 27 . 0.3082681 . 'relative height' bmse001340 1 28 . 3.568261 . 'relative height' bmse001340 1 29 . 3.570709 . 'relative height' bmse001340 1 30 . 0.1511967 . 'relative height' bmse001340 1 31 . 0.2914167 . 'relative height' bmse001340 1 32 . 0.3801474 . 'relative height' bmse001340 1 33 . 0.2600117 . 'relative height' bmse001340 1 34 . 0.1106965 . 'relative height' bmse001340 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 11.407086 . . . . . . . . . . . bmse001340 1 2 . 1 9.704259 . . . . . . . . . . . bmse001340 1 3 . 1 8.438844 . . . . . . . . . . . bmse001340 1 4 . 1 8.426765 . . . . . . . . . . . bmse001340 1 5 . 1 8.399232 . . . . . . . . . . . bmse001340 1 6 . 1 8.383471 . . . . . . . . . . . bmse001340 1 7 . 1 7.930174 . . . . . . . . . . . bmse001340 1 8 . 1 7.928945 . . . . . . . . . . . bmse001340 1 9 . 1 7.918159 . . . . . . . . . . . bmse001340 1 10 . 1 7.916893 . . . . . . . . . . . bmse001340 1 11 . 1 7.58427 . . . . . . . . . . . bmse001340 1 12 . 1 7.570296 . . . . . . . . . . . bmse001340 1 13 . 1 7.569299 . . . . . . . . . . . bmse001340 1 14 . 1 7.568275 . . . . . . . . . . . bmse001340 1 15 . 1 7.550764 . . . . . . . . . . . bmse001340 1 16 . 1 7.54867 . . . . . . . . . . . bmse001340 1 17 . 1 7.536722 . . . . . . . . . . . bmse001340 1 18 . 1 7.534725 . . . . . . . . . . . bmse001340 1 19 . 1 7.520685 . . . . . . . . . . . bmse001340 1 20 . 1 7.518631 . . . . . . . . . . . bmse001340 1 21 . 1 7.283834 . . . . . . . . . . . bmse001340 1 22 . 1 7.281341 . . . . . . . . . . . bmse001340 1 23 . 1 7.26967 . . . . . . . . . . . bmse001340 1 24 . 1 7.267757 . . . . . . . . . . . bmse001340 1 25 . 1 7.265664 . . . . . . . . . . . bmse001340 1 26 . 1 7.254048 . . . . . . . . . . . bmse001340 1 27 . 1 7.251561 . . . . . . . . . . . bmse001340 1 28 . 1 3.265332 . . . . . . . . . . . bmse001340 1 29 . 1 2.795379 . . . . . . . . . . . bmse001340 1 30 . 1 2.514899 . . . . . . . . . . . bmse001340 1 31 . 1 2.511367 . . . . . . . . . . . bmse001340 1 32 . 1 2.507705 . . . . . . . . . . . bmse001340 1 33 . 1 2.504126 . . . . . . . . . . . bmse001340 1 34 . 1 2.500536 . . . . . . . . . . . bmse001340 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 bmse001340 _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001340 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 . . bmse001340 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 . . . bmse001340 2 2 . . . bmse001340 2 3 . . . bmse001340 2 4 . . . bmse001340 2 5 . . . bmse001340 2 6 . . . bmse001340 2 7 . . . bmse001340 2 8 . . . bmse001340 2 9 . . . bmse001340 2 10 . . . bmse001340 2 11 . . . bmse001340 2 12 . . . bmse001340 2 13 . . . bmse001340 2 14 . . . bmse001340 2 15 . . . bmse001340 2 16 . . . bmse001340 2 17 . . . bmse001340 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 . 0.5086371 . 'relative height' bmse001340 2 2 . 0.3649287 . 'relative height' bmse001340 2 3 . 0.4304207 . 'relative height' bmse001340 2 4 . 0.5765205 . 'relative height' bmse001340 2 5 . 0.3120149 . 'relative height' bmse001340 2 6 . 0.3844517 . 'relative height' bmse001340 2 7 . 0.5157428 . 'relative height' bmse001340 2 8 . 0.5725594 . 'relative height' bmse001340 2 9 . 0.2921263 . 'relative height' bmse001340 2 10 . 0.3856745 . 'relative height' bmse001340 2 11 . 0.2888873 . 'relative height' bmse001340 2 12 . 0.5762333 . 'relative height' bmse001340 2 13 . 0.4866719 . 'relative height' bmse001340 2 14 . 0.61661 . 'relative height' bmse001340 2 15 . 0.4454655 . 'relative height' bmse001340 2 16 . 0.7954927 . 'relative height' bmse001340 2 17 . 0.7850453 . 'relative height' bmse001340 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 . 1 149.725723 . . . . . . . . . . . bmse001340 2 2 . 1 142.675934 . . . . . . . . . . . bmse001340 2 3 . 1 140.548599 . . . . . . . . . . . bmse001340 2 4 . 1 140.518753 . . . . . . . . . . . bmse001340 2 5 . 1 132.4729 . . . . . . . . . . . bmse001340 2 6 . 1 128.066025 . . . . . . . . . . . bmse001340 2 7 . 1 127.137291 . . . . . . . . . . . bmse001340 2 8 . 1 123.83522 . . . . . . . . . . . bmse001340 2 9 . 1 123.390244 . . . . . . . . . . . bmse001340 2 10 . 1 123.135193 . . . . . . . . . . . bmse001340 2 11 . 1 121.974831 . . . . . . . . . . . bmse001340 2 12 . 1 119.190964 . . . . . . . . . . . bmse001340 2 13 . 1 115.899673 . . . . . . . . . . . bmse001340 2 14 . 1 110.706741 . . . . . . . . . . . bmse001340 2 15 . 1 108.042458 . . . . . . . . . . . bmse001340 2 16 . 1 14.369213 . . . . . . . . . . . bmse001340 2 17 . 1 11.98237 . . . . . . . . . . . bmse001340 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 . . . . 9 149.725723 1 . 1 1 1 BMET001340 C9 . . . bmse001340 2 2 1 . . . . 15 142.675934 1 . 1 1 1 BMET001340 C15 . . . bmse001340 2 3 1 . . . . 17 140.548599 1 . 1 1 1 BMET001340 C17 . . . bmse001340 2 4 1 . . . . 8 140.518753 1 . 1 1 1 BMET001340 C8 . . . bmse001340 2 5 1 . . . . 11 132.4729 1 . 1 1 1 BMET001340 C11 . . . bmse001340 2 6 1 . . . . 10 128.066025 1 . 1 1 1 BMET001340 C10 . . . bmse001340 2 9 1 . . . . 16 123.390244 1 . 1 1 1 BMET001340 C16 . . . bmse001340 2 10 1 . . . . 13 123.135193 1 . 1 1 1 BMET001340 C13 . . . bmse001340 2 11 1 . . . . 14 121.974831 1 . 1 1 1 BMET001340 C14 . . . bmse001340 2 13 1 . . . . 7 115.899673 1 . 1 1 1 BMET001340 C7 . . . bmse001340 2 15 1 . . . . 12 108.042458 1 . 1 1 1 BMET001340 C12 . . . bmse001340 2 16 1 . . . . 1 14.369213 1 . 1 1 1 BMET001340 C1 . . . bmse001340 2 17 1 . . . . 2 11.98237 1 . 1 1 1 BMET001340 C2 . . . bmse001340 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 bmse001340 _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001340 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 . . bmse001340 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 . . . bmse001340 3 2 . . . bmse001340 3 3 . . . bmse001340 3 4 . . . bmse001340 3 5 . . . bmse001340 3 6 . . . bmse001340 3 7 . . . bmse001340 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 . 11.81802 . 'relative height' bmse001340 3 2 . 11.61535 . 'relative height' bmse001340 3 3 . 13.59577 . 'relative height' bmse001340 3 4 . 15.0 . 'relative height' bmse001340 3 5 . 14.32922 . 'relative height' bmse001340 3 6 . 12.52822 . 'relative height' bmse001340 3 7 . 14.28025 . 'relative height' bmse001340 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 . 1 149.723038 . . . . . . . . . . . bmse001340 3 2 . 1 140.515213 . . . . . . . . . . . bmse001340 3 3 . 1 127.134346 . . . . . . . . . . . bmse001340 3 4 . 1 123.832497 . . . . . . . . . . . bmse001340 3 5 . 1 119.187569 . . . . . . . . . . . bmse001340 3 6 . 1 115.896866 . . . . . . . . . . . bmse001340 3 7 . 1 110.703354 . . . . . . . . . . . bmse001340 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 bmse001340 _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001340 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 . . bmse001340 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 . . . bmse001340 4 2 . . . bmse001340 4 3 . . . bmse001340 4 4 . . . bmse001340 4 5 . . . bmse001340 4 6 . . . bmse001340 4 7 . . . bmse001340 4 8 . . . bmse001340 4 9 . . . bmse001340 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 . 3.957195 . 'relative height' bmse001340 4 2 . 3.582932 . 'relative height' bmse001340 4 3 . 4.888756 . 'relative height' bmse001340 4 4 . 5.333244 . 'relative height' bmse001340 4 5 . 4.665165 . 'relative height' bmse001340 4 6 . 4.210993 . 'relative height' bmse001340 4 7 . 4.862459 . 'relative height' bmse001340 4 8 . 15.0 . 'relative height' bmse001340 4 9 . 14.16867 . 'relative height' bmse001340 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 . 1 149.713776 . . . . . . . . . . . bmse001340 4 2 . 1 140.50621 . . . . . . . . . . . bmse001340 4 3 . 1 127.124413 . . . . . . . . . . . bmse001340 4 4 . 1 123.822258 . . . . . . . . . . . bmse001340 4 5 . 1 119.176979 . . . . . . . . . . . bmse001340 4 6 . 1 115.887001 . . . . . . . . . . . bmse001340 4 7 . 1 110.692551 . . . . . . . . . . . bmse001340 4 8 . 1 14.354897 . . . . . . . . . . . bmse001340 4 9 . 1 11.970098 . . . . . . . . . . . bmse001340 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 bmse001340 _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001340 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001340 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 . . bmse001340 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 . . . bmse001340 5 2 . . . bmse001340 5 3 . . . bmse001340 5 4 . . . bmse001340 5 5 . . . bmse001340 5 6 . . . bmse001340 5 7 . . . bmse001340 5 8 . . . bmse001340 5 9 . . . bmse001340 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 . 2342.330078125 . 'relative height' bmse001340 5 2 . 165182.1640625 . 'relative height' bmse001340 5 3 . 173526.744140625 . 'relative height' bmse001340 5 4 . 231448.8828125 . 'relative height' bmse001340 5 5 . 124833.09375 . 'relative height' bmse001340 5 6 . 244939.650390625 . 'relative height' bmse001340 5 7 . 204426.947265625 . 'relative height' bmse001340 5 8 . 622124.13671875 . 'relative height' bmse001340 5 9 . 573177.908203125 . 'relative height' bmse001340 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 . 1 149.41915396328895 . . . . . . . . . . . bmse001340 5 1 . 2 9.690109054916276 . . . . . . . . . . . bmse001340 5 2 . 1 140.22770256470332 . . . . . . . . . . . bmse001340 5 2 . 2 8.418799875489226 . . . . . . . . . . . bmse001340 5 3 . 1 126.80402067310303 . . . . . . . . . . . bmse001340 5 3 . 2 7.526659798491138 . . . . . . . . . . . bmse001340 5 4 . 1 123.48429889294437 . . . . . . . . . . . bmse001340 5 4 . 2 8.370603362377619 . . . . . . . . . . . bmse001340 5 5 . 1 118.90214770342958 . . . . . . . . . . . bmse001340 5 5 . 2 7.263301523235781 . . . . . . . . . . . bmse001340 5 6 . 1 115.62918256806188 . . . . . . . . . . . bmse001340 5 6 . 2 7.909726380680746 . . . . . . . . . . . bmse001340 5 7 . 1 110.48595164105548 . . . . . . . . . . . bmse001340 5 7 . 2 7.5625722905714134 . . . . . . . . . . . bmse001340 5 8 . 1 14.074755601323943 . . . . . . . . . . . bmse001340 5 8 . 2 3.2556135625680254 . . . . . . . . . . . bmse001340 5 9 . 1 11.66905081288547 . . . . . . . . . . . bmse001340 5 9 . 2 2.786454436379771 . . . . . . . . . . . bmse001340 5 stop_ save_