######################### # 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 bmse001301 _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 . . . . . . bmse001301 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 . . bmse001301 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 . . . bmse001301 1 2 . . . bmse001301 1 3 . . . bmse001301 1 4 . . . bmse001301 1 5 . . . bmse001301 1 6 . . . bmse001301 1 7 . . . bmse001301 1 8 . . . bmse001301 1 9 . . . bmse001301 1 10 . . . bmse001301 1 11 . . . bmse001301 1 12 . . . bmse001301 1 13 . . . bmse001301 1 14 . . . bmse001301 1 15 . . . bmse001301 1 16 . . . bmse001301 1 17 . . . bmse001301 1 18 . . . bmse001301 1 19 . . . bmse001301 1 20 . . . bmse001301 1 21 . . . bmse001301 1 22 . . . bmse001301 1 23 . . . bmse001301 1 24 . . . bmse001301 1 25 . . . bmse001301 1 26 . . . bmse001301 1 27 . . . bmse001301 1 28 . . . bmse001301 1 29 . . . bmse001301 1 30 . . . bmse001301 1 31 . . . bmse001301 1 32 . . . bmse001301 1 33 . . . bmse001301 1 34 . . . bmse001301 1 35 . . . bmse001301 1 36 . . . bmse001301 1 37 . . . bmse001301 1 38 . . . bmse001301 1 39 . . . bmse001301 1 40 . . . bmse001301 1 41 . . . bmse001301 1 42 . . . bmse001301 1 43 . . . bmse001301 1 44 . . . bmse001301 1 45 . . . bmse001301 1 46 . . . bmse001301 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 . 3.03 . 'relative height' bmse001301 1 2 . 4.75 . 'relative height' bmse001301 1 3 . 4.42 . 'relative height' bmse001301 1 4 . 2.80 . 'relative height' bmse001301 1 5 . 1.24 . 'relative height' bmse001301 1 6 . 4.46 . 'relative height' bmse001301 1 7 . 3.89 . 'relative height' bmse001301 1 8 . 1.20 . 'relative height' bmse001301 1 9 . 1.03 . 'relative height' bmse001301 1 10 . 1.60 . 'relative height' bmse001301 1 11 . 2.85 . 'relative height' bmse001301 1 12 . 3.85 . 'relative height' bmse001301 1 13 . 2.67 . 'relative height' bmse001301 1 14 . 1.33 . 'relative height' bmse001301 1 15 . 2.81 . 'relative height' bmse001301 1 16 . 4.71 . 'relative height' bmse001301 1 17 . 3.13 . 'relative height' bmse001301 1 18 . 2.04 . 'relative height' bmse001301 1 19 . 2.20 . 'relative height' bmse001301 1 20 . 1.98 . 'relative height' bmse001301 1 21 . 0.68 . 'relative height' bmse001301 1 22 . 0.44 . 'relative height' bmse001301 1 23 . 2.15 . 'relative height' bmse001301 1 24 . 1.23 . 'relative height' bmse001301 1 25 . 1.24 . 'relative height' bmse001301 1 26 . 2.95 . 'relative height' bmse001301 1 27 . 1.94 . 'relative height' bmse001301 1 28 . 2.36 . 'relative height' bmse001301 1 29 . 1.04 . 'relative height' bmse001301 1 30 . 1.04 . 'relative height' bmse001301 1 31 . 0.35 . 'relative height' bmse001301 1 32 . 1.11 . 'relative height' bmse001301 1 33 . 1.31 . 'relative height' bmse001301 1 34 . 2.33 . 'relative height' bmse001301 1 35 . 4.59 . 'relative height' bmse001301 1 36 . 3.51 . 'relative height' bmse001301 1 37 . 3.87 . 'relative height' bmse001301 1 38 . 1.29 . 'relative height' bmse001301 1 39 . 2.33 . 'relative height' bmse001301 1 40 . 0.46 . 'relative height' bmse001301 1 41 . 1.32 . 'relative height' bmse001301 1 42 . 0.36 . 'relative height' bmse001301 1 43 . 6.96 . 'relative height' bmse001301 1 44 . 15.00 . 'relative height' bmse001301 1 45 . 1.37 . 'relative height' bmse001301 1 46 . 5.45 . 'relative height' bmse001301 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 6.7050 . . . . . . . . . . . bmse001301 1 2 . 1 6.7004 . . . . . . . . . . . bmse001301 1 3 . 1 6.6860 . . . . . . . . . . . bmse001301 1 4 . 1 6.6813 . . . . . . . . . . . bmse001301 1 5 . 1 6.5206 . . . . . . . . . . . bmse001301 1 6 . 1 6.5149 . . . . . . . . . . . bmse001301 1 7 . 1 6.5107 . . . . . . . . . . . bmse001301 1 8 . 1 6.5050 . . . . . . . . . . . bmse001301 1 9 . 1 4.9055 . . . . . . . . . . . bmse001301 1 10 . 1 3.3134 . . . . . . . . . . . bmse001301 1 11 . 1 3.3102 . . . . . . . . . . . bmse001301 1 12 . 1 3.3069 . . . . . . . . . . . bmse001301 1 13 . 1 3.3037 . . . . . . . . . . . bmse001301 1 14 . 1 3.3004 . . . . . . . . . . . bmse001301 1 15 . 1 2.7865 . . . . . . . . . . . bmse001301 1 16 . 1 2.7719 . . . . . . . . . . . bmse001301 1 17 . 1 2.7571 . . . . . . . . . . . bmse001301 1 18 . 1 2.7513 . . . . . . . . . . . bmse001301 1 19 . 1 2.7358 . . . . . . . . . . . bmse001301 1 20 . 1 2.7200 . . . . . . . . . . . bmse001301 1 21 . 1 1.6613 . . . . . . . . . . . bmse001301 1 22 . 1 1.6545 . . . . . . . . . . . bmse001301 1 23 . 1 1.6466 . . . . . . . . . . . bmse001301 1 24 . 1 1.6420 . . . . . . . . . . . bmse001301 1 25 . 1 1.6397 . . . . . . . . . . . bmse001301 1 26 . 1 1.6316 . . . . . . . . . . . bmse001301 1 27 . 1 1.6274 . . . . . . . . . . . bmse001301 1 28 . 1 1.6169 . . . . . . . . . . . bmse001301 1 29 . 1 1.6093 . . . . . . . . . . . bmse001301 1 30 . 1 1.6016 . . . . . . . . . . . bmse001301 1 31 . 1 1.5945 . . . . . . . . . . . bmse001301 1 32 . 1 1.4221 . . . . . . . . . . . bmse001301 1 33 . 1 1.4197 . . . . . . . . . . . bmse001301 1 34 . 1 1.4113 . . . . . . . . . . . bmse001301 1 35 . 1 1.4053 . . . . . . . . . . . bmse001301 1 36 . 1 1.3976 . . . . . . . . . . . bmse001301 1 37 . 1 1.3916 . . . . . . . . . . . bmse001301 1 38 . 1 1.3811 . . . . . . . . . . . bmse001301 1 39 . 1 1.3772 . . . . . . . . . . . bmse001301 1 40 . 1 1.3664 . . . . . . . . . . . bmse001301 1 41 . 1 1.3624 . . . . . . . . . . . bmse001301 1 42 . 1 1.3477 . . . . . . . . . . . bmse001301 1 43 . 1 0.9473 . . . . . . . . . . . bmse001301 1 44 . 1 0.9328 . . . . . . . . . . . bmse001301 1 45 . 1 0.9231 . . . . . . . . . . . bmse001301 1 46 . 1 0.9179 . . . . . . . . . . . bmse001301 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 bmse001301 _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 . . . . . . bmse001301 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 . . bmse001301 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 . . . bmse001301 2 2 . . . bmse001301 2 3 . . . bmse001301 2 4 . . . bmse001301 2 5 . . . bmse001301 2 6 . . . bmse001301 2 7 . . . bmse001301 2 8 . . . bmse001301 2 9 . . . bmse001301 2 10 . . . bmse001301 2 11 . . . bmse001301 2 12 . . . bmse001301 2 13 . . . bmse001301 2 14 . . . bmse001301 2 15 . . . bmse001301 2 16 . . . bmse001301 2 17 . . . bmse001301 2 18 . . . bmse001301 2 19 . . . bmse001301 2 20 . . . bmse001301 2 21 . . . bmse001301 2 22 . . . bmse001301 2 23 . . . bmse001301 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.20 . 'relative height' bmse001301 2 2 . 0.20 . 'relative height' bmse001301 2 3 . 0.15 . 'relative height' bmse001301 2 4 . 0.20 . 'relative height' bmse001301 2 5 . 0.20 . 'relative height' bmse001301 2 6 . 0.19 . 'relative height' bmse001301 2 7 . 0.19 . 'relative height' bmse001301 2 8 . 0.15 . 'relative height' bmse001301 2 9 . 0.20 . 'relative height' bmse001301 2 10 . 0.29 . 'relative height' bmse001301 2 11 . 0.30 . 'relative height' bmse001301 2 12 . 0.15 . 'relative height' bmse001301 2 13 . 0.32 . 'relative height' bmse001301 2 14 . 0.32 . 'relative height' bmse001301 2 15 . 0.38 . 'relative height' bmse001301 2 16 . 0.41 . 'relative height' bmse001301 2 17 . 0.38 . 'relative height' bmse001301 2 18 . 0.33 . 'relative height' bmse001301 2 19 . 0.44 . 'relative height' bmse001301 2 20 . 0.44 . 'relative height' bmse001301 2 21 . 0.47 . 'relative height' bmse001301 2 22 . 0.44 . 'relative height' bmse001301 2 23 . 0.38 . 'relative height' bmse001301 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 . 1 206.4246 . . . . . . . . . . . bmse001301 2 2 . 1 165.0780 . . . . . . . . . . . bmse001301 2 3 . 1 165.0337 . . . . . . . . . . . bmse001301 2 4 . 1 164.8744 . . . . . . . . . . . bmse001301 2 5 . 1 156.3680 . . . . . . . . . . . bmse001301 2 6 . 1 150.8288 . . . . . . . . . . . bmse001301 2 7 . 1 145.9406 . . . . . . . . . . . bmse001301 2 8 . 1 142.7340 . . . . . . . . . . . bmse001301 2 9 . 1 137.7678 . . . . . . . . . . . bmse001301 2 10 . 1 114.4700 . . . . . . . . . . . bmse001301 2 11 . 1 112.9323 . . . . . . . . . . . bmse001301 2 12 . 1 111.4842 . . . . . . . . . . . bmse001301 2 13 . 1 108.5849 . . . . . . . . . . . bmse001301 2 14 . 1 106.4387 . . . . . . . . . . . bmse001301 2 15 . 1 43.0062 . . . . . . . . . . . bmse001301 2 16 . 1 32.8540 . . . . . . . . . . . bmse001301 2 17 . 1 31.6695 . . . . . . . . . . . bmse001301 2 18 . 1 30.9195 . . . . . . . . . . . bmse001301 2 19 . 1 27.2229 . . . . . . . . . . . bmse001301 2 20 . 1 23.6263 . . . . . . . . . . . bmse001301 2 21 . 1 23.1852 . . . . . . . . . . . bmse001301 2 22 . 1 14.4295 . . . . . . . . . . . bmse001301 2 23 . 1 14.2887 . . . . . . . . . . . bmse001301 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 . . . . 18 206.4246 1 . 1 1 1 BMET001301 C18 . . . bmse001301 2 2 1 . . . . 16 165.0780 1 . 1 1 1 BMET001301 C16 . . . bmse001301 2 3 1 . . . . 23 165.0337 1 . 1 1 1 BMET001301 C23 . . . bmse001301 2 5 1 . . . . 15 156.3680 1 . 1 1 1 BMET001301 C15 . . . bmse001301 2 9 1 . . . . 14 137.7678 1 . 1 1 1 BMET001301 C14 . . . bmse001301 2 10 1 . . . . 10 114.4700 1 . 1 1 1 BMET001301 C10 . . . bmse001301 2 11 1 . . . . 11 112.9323 1 . 1 1 1 BMET001301 C11 . . . bmse001301 2 12 1 . . . . 17 111.4842 1 . 1 1 1 BMET001301 C17 . . . bmse001301 2 13 1 . . . . 12 108.5849 1 . 1 1 1 BMET001301 C12 . . . bmse001301 2 14 1 . . . . 13 106.4387 1 . 1 1 1 BMET001301 C13 . . . bmse001301 2 15 1 . . . . 9 43.0062 1 . 1 1 1 BMET001301 C9 . . . bmse001301 2 16 1 . . . . 5 32.8540 1 . 1 1 1 BMET001301 C5 . . . bmse001301 2 17 1 . . . . 6 31.6695 1 . 1 1 1 BMET001301 C6 . . . bmse001301 2 18 1 . . . . 8 30.9195 1 . 1 1 1 BMET001301 C8 . . . bmse001301 2 19 1 . . . . 7 27.2229 1 . 1 1 1 BMET001301 C7 . . . bmse001301 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 bmse001301 _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 . . . . . . bmse001301 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 . . bmse001301 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 . . . bmse001301 3 2 . . . bmse001301 3 3 . . . bmse001301 3 4 . . . bmse001301 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 . 14.35 . 'relative height' bmse001301 3 2 . 15.00 . 'relative height' bmse001301 3 3 . 14.77 . 'relative height' bmse001301 3 4 . 13.61 . 'relative height' bmse001301 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 . 1 114.2454 . . . . . . . . . . . bmse001301 3 2 . 1 112.7065 . . . . . . . . . . . bmse001301 3 3 . 1 108.3577 . . . . . . . . . . . bmse001301 3 4 . 1 106.2118 . . . . . . . . . . . bmse001301 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 bmse001301 _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 . . . . . . bmse001301 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 . . bmse001301 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 . . . bmse001301 4 2 . . . bmse001301 4 3 . . . bmse001301 4 4 . . . bmse001301 4 5 . . . bmse001301 4 6 . . . bmse001301 4 7 . . . bmse001301 4 8 . . . bmse001301 4 9 . . . bmse001301 4 10 . . . bmse001301 4 11 . . . bmse001301 4 12 . . . bmse001301 4 13 . . . bmse001301 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 . 7.95 . 'relative height' bmse001301 4 2 . 8.89 . 'relative height' bmse001301 4 3 . 8.48 . 'relative height' bmse001301 4 4 . 7.35 . 'relative height' bmse001301 4 5 . -14.80 . 'relative height' bmse001301 4 6 . -12.30 . 'relative height' bmse001301 4 7 . -12.06 . 'relative height' bmse001301 4 8 . -11.26 . 'relative height' bmse001301 4 9 . -14.30 . 'relative height' bmse001301 4 10 . -12.30 . 'relative height' bmse001301 4 11 . -15.00 . 'relative height' bmse001301 4 12 . 8.49 . 'relative height' bmse001301 4 13 . 13.44 . 'relative height' bmse001301 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 . 1 114.2491 . . . . . . . . . . . bmse001301 4 2 . 1 112.7101 . . . . . . . . . . . bmse001301 4 3 . 1 108.3604 . . . . . . . . . . . bmse001301 4 4 . 1 106.2144 . . . . . . . . . . . bmse001301 4 5 . 1 42.7863 . . . . . . . . . . . bmse001301 4 6 . 1 32.6334 . . . . . . . . . . . bmse001301 4 7 . 1 31.4486 . . . . . . . . . . . bmse001301 4 8 . 1 30.6977 . . . . . . . . . . . bmse001301 4 9 . 1 27.0038 . . . . . . . . . . . bmse001301 4 10 . 1 23.4053 . . . . . . . . . . . bmse001301 4 11 . 1 22.9643 . . . . . . . . . . . bmse001301 4 12 . 1 14.2103 . . . . . . . . . . . bmse001301 4 13 . 1 14.0683 . . . . . . . . . . . bmse001301 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 bmse001301 _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 . . . . . . bmse001301 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001301 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 . . bmse001301 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 . . . bmse001301 5 2 . . . bmse001301 5 3 . . . bmse001301 5 4 . . . bmse001301 5 5 . . . bmse001301 5 6 . . . bmse001301 5 7 . . . bmse001301 5 8 . . . bmse001301 5 9 . . . bmse001301 5 10 . . . bmse001301 5 11 . . . bmse001301 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 . 151528.49 . 'relative height' bmse001301 5 2 . 163223.54 . 'relative height' bmse001301 5 3 . 197938.28 . 'relative height' bmse001301 5 4 . 231166.48 . 'relative height' bmse001301 5 5 . 195341.05 . 'relative height' bmse001301 5 6 . 274120.11 . 'relative height' bmse001301 5 7 . 208529.23 . 'relative height' bmse001301 5 8 . 177491.97 . 'relative height' bmse001301 5 9 . 133405.20 . 'relative height' bmse001301 5 10 . 220612.45 . 'relative height' bmse001301 5 11 . 297101.08 . 'relative height' bmse001301 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 . 1 114.2453 . . . . . . . . . . . bmse001301 5 1 . 2 6.5052 . . . . . . . . . . . bmse001301 5 2 . 1 112.7085 . . . . . . . . . . . bmse001301 5 2 . 2 6.6836 . . . . . . . . . . . bmse001301 5 3 . 1 108.3409 . . . . . . . . . . . bmse001301 5 3 . 2 6.7042 . . . . . . . . . . . bmse001301 5 4 . 1 106.2380 . . . . . . . . . . . bmse001301 5 4 . 2 6.5166 . . . . . . . . . . . bmse001301 5 5 . 1 42.6401 . . . . . . . . . . . bmse001301 5 5 . 2 2.7760 . . . . . . . . . . . bmse001301 5 6 . 1 30.6451 . . . . . . . . . . . bmse001301 5 6 . 2 2.7329 . . . . . . . . . . . bmse001301 5 7 . 1 32.5024 . . . . . . . . . . . bmse001301 5 7 . 2 1.4030 . . . . . . . . . . . bmse001301 5 8 . 1 31.3416 . . . . . . . . . . . bmse001301 5 8 . 2 1.6225 . . . . . . . . . . . bmse001301 5 9 . 1 26.9306 . . . . . . . . . . . bmse001301 5 9 . 2 1.6398 . . . . . . . . . . . bmse001301 5 10 . 1 23.1386 . . . . . . . . . . . bmse001301 5 10 . 2 1.3987 . . . . . . . . . . . bmse001301 5 11 . 1 14.0844 . . . . . . . . . . . bmse001301 5 11 . 2 0.9425 . . . . . . . . . . . bmse001301 5 stop_ save_