######################### # 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 bmse001230 _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 . . . . . . bmse001230 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 . . bmse001230 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 . . . bmse001230 1 2 . . . bmse001230 1 3 . . . bmse001230 1 4 . . . bmse001230 1 5 . . . bmse001230 1 6 . . . bmse001230 1 7 . . . bmse001230 1 8 . . . bmse001230 1 9 . . . bmse001230 1 10 . . . bmse001230 1 11 . . . bmse001230 1 12 . . . bmse001230 1 13 . . . bmse001230 1 14 . . . bmse001230 1 15 . . . bmse001230 1 16 . . . bmse001230 1 17 . . . bmse001230 1 18 . . . bmse001230 1 19 . . . bmse001230 1 20 . . . bmse001230 1 21 . . . bmse001230 1 22 . . . bmse001230 1 23 . . . bmse001230 1 24 . . . bmse001230 1 25 . . . bmse001230 1 26 . . . bmse001230 1 27 . . . bmse001230 1 28 . . . bmse001230 1 29 . . . bmse001230 1 30 . . . bmse001230 1 31 . . . bmse001230 1 32 . . . bmse001230 1 33 . . . bmse001230 1 34 . . . bmse001230 1 35 . . . bmse001230 1 36 . . . bmse001230 1 37 . . . bmse001230 1 38 . . . bmse001230 1 39 . . . bmse001230 1 40 . . . bmse001230 1 41 . . . bmse001230 1 42 . . . bmse001230 1 43 . . . bmse001230 1 44 . . . bmse001230 1 45 . . . bmse001230 1 46 . . . bmse001230 1 47 . . . bmse001230 1 48 . . . bmse001230 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 . 0.33 . 'relative height' bmse001230 1 2 . 0.42 . 'relative height' bmse001230 1 3 . 0.35 . 'relative height' bmse001230 1 4 . 0.38 . 'relative height' bmse001230 1 5 . 0.47 . 'relative height' bmse001230 1 6 . 0.39 . 'relative height' bmse001230 1 7 . 0.61 . 'relative height' bmse001230 1 8 . 1.17 . 'relative height' bmse001230 1 9 . 0.65 . 'relative height' bmse001230 1 10 . 0.15 . 'relative height' bmse001230 1 11 . 0.31 . 'relative height' bmse001230 1 12 . 0.30 . 'relative height' bmse001230 1 13 . 0.38 . 'relative height' bmse001230 1 14 . 0.60 . 'relative height' bmse001230 1 15 . 0.56 . 'relative height' bmse001230 1 16 . 0.46 . 'relative height' bmse001230 1 17 . 0.22 . 'relative height' bmse001230 1 18 . 0.37 . 'relative height' bmse001230 1 19 . 0.36 . 'relative height' bmse001230 1 20 . 0.21 . 'relative height' bmse001230 1 21 . 0.18 . 'relative height' bmse001230 1 22 . 2.09 . 'relative height' bmse001230 1 23 . 1.80 . 'relative height' bmse001230 1 24 . 0.39 . 'relative height' bmse001230 1 25 . 0.40 . 'relative height' bmse001230 1 26 . 0.54 . 'relative height' bmse001230 1 27 . 0.40 . 'relative height' bmse001230 1 28 . 0.45 . 'relative height' bmse001230 1 29 . 0.50 . 'relative height' bmse001230 1 30 . 0.40 . 'relative height' bmse001230 1 31 . 0.95 . 'relative height' bmse001230 1 32 . 0.43 . 'relative height' bmse001230 1 33 . 0.40 . 'relative height' bmse001230 1 34 . 0.62 . 'relative height' bmse001230 1 35 . 0.91 . 'relative height' bmse001230 1 36 . 0.20 . 'relative height' bmse001230 1 37 . 0.56 . 'relative height' bmse001230 1 38 . 0.69 . 'relative height' bmse001230 1 39 . 0.69 . 'relative height' bmse001230 1 40 . 0.55 . 'relative height' bmse001230 1 41 . 0.26 . 'relative height' bmse001230 1 42 . 0.67 . 'relative height' bmse001230 1 43 . 0.48 . 'relative height' bmse001230 1 44 . 0.30 . 'relative height' bmse001230 1 45 . 0.32 . 'relative height' bmse001230 1 46 . 11.70 . 'relative height' bmse001230 1 47 . 15.00 . 'relative height' bmse001230 1 48 . 11.00 . 'relative height' bmse001230 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 2.3816 . . . . . . . . . . . bmse001230 1 2 . 1 2.3737 . . . . . . . . . . . bmse001230 1 3 . 1 2.3656 . . . . . . . . . . . bmse001230 1 4 . 1 2.3451 . . . . . . . . . . . bmse001230 1 5 . 1 2.3372 . . . . . . . . . . . bmse001230 1 6 . 1 2.3292 . . . . . . . . . . . bmse001230 1 7 . 1 2.1007 . . . . . . . . . . . bmse001230 1 8 . 1 2.0917 . . . . . . . . . . . bmse001230 1 9 . 1 2.0826 . . . . . . . . . . . bmse001230 1 10 . 1 1.9876 . . . . . . . . . . . bmse001230 1 11 . 1 1.9795 . . . . . . . . . . . bmse001230 1 12 . 1 1.9732 . . . . . . . . . . . bmse001230 1 13 . 1 1.9649 . . . . . . . . . . . bmse001230 1 14 . 1 1.9563 . . . . . . . . . . . bmse001230 1 15 . 1 1.9499 . . . . . . . . . . . bmse001230 1 16 . 1 1.9411 . . . . . . . . . . . bmse001230 1 17 . 1 1.9345 . . . . . . . . . . . bmse001230 1 18 . 1 1.9321 . . . . . . . . . . . bmse001230 1 19 . 1 1.9258 . . . . . . . . . . . bmse001230 1 20 . 1 1.9233 . . . . . . . . . . . bmse001230 1 21 . 1 1.9170 . . . . . . . . . . . bmse001230 1 22 . 1 1.8659 . . . . . . . . . . . bmse001230 1 23 . 1 1.8295 . . . . . . . . . . . bmse001230 1 24 . 1 1.7137 . . . . . . . . . . . bmse001230 1 25 . 1 1.7058 . . . . . . . . . . . bmse001230 1 26 . 1 1.6870 . . . . . . . . . . . bmse001230 1 27 . 1 1.6826 . . . . . . . . . . . bmse001230 1 28 . 1 1.6805 . . . . . . . . . . . bmse001230 1 29 . 1 1.6789 . . . . . . . . . . . bmse001230 1 30 . 1 1.6635 . . . . . . . . . . . bmse001230 1 31 . 1 1.6574 . . . . . . . . . . . bmse001230 1 32 . 1 1.4347 . . . . . . . . . . . bmse001230 1 33 . 1 1.4256 . . . . . . . . . . . bmse001230 1 34 . 1 1.4160 . . . . . . . . . . . bmse001230 1 35 . 1 1.4072 . . . . . . . . . . . bmse001230 1 36 . 1 1.3997 . . . . . . . . . . . bmse001230 1 37 . 1 1.3890 . . . . . . . . . . . bmse001230 1 38 . 1 1.3809 . . . . . . . . . . . bmse001230 1 39 . 1 1.3650 . . . . . . . . . . . bmse001230 1 40 . 1 1.3580 . . . . . . . . . . . bmse001230 1 41 . 1 1.3462 . . . . . . . . . . . bmse001230 1 42 . 1 1.3407 . . . . . . . . . . . bmse001230 1 43 . 1 1.3333 . . . . . . . . . . . bmse001230 1 44 . 1 1.3225 . . . . . . . . . . . bmse001230 1 45 . 1 1.3148 . . . . . . . . . . . bmse001230 1 46 . 1 0.9598 . . . . . . . . . . . bmse001230 1 47 . 1 0.9144 . . . . . . . . . . . bmse001230 1 48 . 1 0.8375 . . . . . . . . . . . bmse001230 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 bmse001230 _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 . . . . . . bmse001230 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 . . bmse001230 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 . . . bmse001230 2 2 . . . bmse001230 2 3 . . . bmse001230 2 4 . . . bmse001230 2 5 . . . bmse001230 2 6 . . . bmse001230 2 7 . . . bmse001230 2 8 . . . bmse001230 2 9 . . . bmse001230 2 10 . . . bmse001230 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 . 1.40 . 'relative height' bmse001230 2 2 . 2.61 . 'relative height' bmse001230 2 3 . 1.43 . 'relative height' bmse001230 2 4 . 3.85 . 'relative height' bmse001230 2 5 . 5.40 . 'relative height' bmse001230 2 6 . 4.06 . 'relative height' bmse001230 2 7 . 7.08 . 'relative height' bmse001230 2 8 . 6.03 . 'relative height' bmse001230 2 9 . 6.93 . 'relative height' bmse001230 2 10 . 6.43 . 'relative height' bmse001230 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 . 1 219.8218 . . . . . . . . . . . bmse001230 2 2 . 1 57.7090 . . . . . . . . . . . bmse001230 2 3 . 1 46.7954 . . . . . . . . . . . bmse001230 2 4 . 1 43.2936 . . . . . . . . . . . bmse001230 2 5 . 1 43.0116 . . . . . . . . . . . bmse001230 2 6 . 1 29.8916 . . . . . . . . . . . bmse001230 2 7 . 1 27.0316 . . . . . . . . . . . bmse001230 2 8 . 1 19.7778 . . . . . . . . . . . bmse001230 2 9 . 1 19.1403 . . . . . . . . . . . bmse001230 2 10 . 1 9.2534 . . . . . . . . . . . bmse001230 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 . . . . 8 219.8218 1 . 1 1 1 BMET001230 C8 . . . bmse001230 2 2 1 . . . . 9 57.7090 1 . 1 1 1 BMET001230 C9 . . . bmse001230 2 3 1 . . . . 10 46.7954 1 . 1 1 1 BMET001230 C10 . . . bmse001230 2 4 1 . . . . 6 43.2936 1 . 1 1 1 BMET001230 C6 . . . bmse001230 2 5 1 . . . . 7 43.0116 1 . 1 1 1 BMET001230 C7 . . . bmse001230 2 6 1 . . . . 5 29.8916 1 . 1 1 1 BMET001230 C5 . . . bmse001230 2 7 1 . . . . 4 27.0316 1 . 1 1 1 BMET001230 C4 . . . bmse001230 2 8 1 . . . . 1 19.7778 1 . 1 1 1 BMET001230 C1 . . . bmse001230 2 9 1 . . . . 2 19.1403 1 . 1 1 1 BMET001230 C2 . . . bmse001230 2 10 1 . . . . 3 9.2534 1 . 1 1 1 BMET001230 C3 . . . bmse001230 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 bmse001230 _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 . . . . . . bmse001230 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 . . bmse001230 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 . . . bmse001230 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' bmse001230 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 43.0098 . . . . . . . . . . . bmse001230 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 bmse001230 _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 . . . . . . bmse001230 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 . . bmse001230 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 . . . bmse001230 4 2 . . . bmse001230 4 3 . . . bmse001230 4 4 . . . bmse001230 4 5 . . . bmse001230 4 6 . . . bmse001230 4 7 . . . bmse001230 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 . -5.55 . 'relative height' bmse001230 4 2 . 3.41 . 'relative height' bmse001230 4 3 . -8.13 . 'relative height' bmse001230 4 4 . -15.00 . 'relative height' bmse001230 4 5 . 5.14 . 'relative height' bmse001230 4 6 . 12.46 . 'relative height' bmse001230 4 7 . 13.09 . 'relative height' bmse001230 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 43.3007 . . . . . . . . . . . bmse001230 4 2 . 1 43.0190 . . . . . . . . . . . bmse001230 4 3 . 1 29.8950 . . . . . . . . . . . bmse001230 4 4 . 1 27.0405 . . . . . . . . . . . bmse001230 4 5 . 1 19.7867 . . . . . . . . . . . bmse001230 4 6 . 1 19.1497 . . . . . . . . . . . bmse001230 4 7 . 1 9.2638 . . . . . . . . . . . bmse001230 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 bmse001230 _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 . . . . . . bmse001230 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001230 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 . . bmse001230 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 . . . bmse001230 5 2 . . . bmse001230 5 3 . . . bmse001230 5 4 . . . bmse001230 5 5 . . . bmse001230 5 6 . . . bmse001230 5 7 . . . bmse001230 5 8 . . . bmse001230 5 9 . . . bmse001230 5 10 . . . bmse001230 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 . 236390.52 . 'relative height' bmse001230 5 2 . 81659.35 . 'relative height' bmse001230 5 3 . 89156.29 . 'relative height' bmse001230 5 4 . 112984.99 . 'relative height' bmse001230 5 5 . 116972.41 . 'relative height' bmse001230 5 6 . 100513.36 . 'relative height' bmse001230 5 7 . 134232.75 . 'relative height' bmse001230 5 8 . 441995.63 . 'relative height' bmse001230 5 9 . 762872.08 . 'relative height' bmse001230 5 10 . 321983.83 . 'relative height' bmse001230 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 42.9499 . . . . . . . . . . . bmse001230 5 1 . 2 2.0911 . . . . . . . . . . . bmse001230 5 2 . 1 43.2476 . . . . . . . . . . . bmse001230 5 2 . 2 1.8511 . . . . . . . . . . . bmse001230 5 3 . 1 43.2476 . . . . . . . . . . . bmse001230 5 3 . 2 2.3528 . . . . . . . . . . . bmse001230 5 4 . 1 29.8686 . . . . . . . . . . . bmse001230 5 4 . 2 1.4067 . . . . . . . . . . . bmse001230 5 5 . 1 29.8686 . . . . . . . . . . . bmse001230 5 5 . 2 1.6726 . . . . . . . . . . . bmse001230 5 6 . 1 27.1258 . . . . . . . . . . . bmse001230 5 6 . 2 1.3419 . . . . . . . . . . . bmse001230 5 7 . 1 27.1258 . . . . . . . . . . . bmse001230 5 7 . 2 1.9506 . . . . . . . . . . . bmse001230 5 8 . 1 19.6795 . . . . . . . . . . . bmse001230 5 8 . 2 0.8428 . . . . . . . . . . . bmse001230 5 9 . 1 19.0112 . . . . . . . . . . . bmse001230 5 9 . 2 0.9566 . . . . . . . . . . . bmse001230 5 10 . 1 9.3942 . . . . . . . . . . . bmse001230 5 10 . 2 0.9172 . . . . . . . . . . . bmse001230 5 stop_ save_