######################### # 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 bmse001187 _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.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001187 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001187 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 1 2 bmse001187 1 3 bmse001187 1 4 bmse001187 1 5 bmse001187 1 6 bmse001187 1 7 bmse001187 1 8 bmse001187 1 9 bmse001187 1 10 bmse001187 1 11 bmse001187 1 12 bmse001187 1 13 bmse001187 1 14 bmse001187 1 15 bmse001187 1 16 bmse001187 1 17 bmse001187 1 18 bmse001187 1 19 bmse001187 1 20 bmse001187 1 21 bmse001187 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 4.49 'relative height' bmse001187 1 2 0.80 'relative height' bmse001187 1 3 1.19 'relative height' bmse001187 1 4 3.13 'relative height' bmse001187 1 5 2.85 'relative height' bmse001187 1 6 2.38 'relative height' bmse001187 1 7 2.54 'relative height' bmse001187 1 8 0.94 'relative height' bmse001187 1 9 1.41 'relative height' bmse001187 1 10 1.87 'relative height' bmse001187 1 11 1.88 'relative height' bmse001187 1 12 1.65 'relative height' bmse001187 1 13 1.57 'relative height' bmse001187 1 14 1.01 'relative height' bmse001187 1 15 2.47 'relative height' bmse001187 1 16 2.37 'relative height' bmse001187 1 17 0.86 'relative height' bmse001187 1 18 0.85 'relative height' bmse001187 1 19 15.00 'relative height' bmse001187 1 20 14.54 'relative height' bmse001187 1 21 2.16 'relative height' bmse001187 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 11.9735 bmse001187 1 2 1 7.6387 bmse001187 1 3 1 7.6356 bmse001187 1 4 1 7.6238 bmse001187 1 5 1 7.6206 bmse001187 1 6 1 7.6151 bmse001187 1 7 1 7.5994 bmse001187 1 8 1 7.5842 bmse001187 1 9 1 7.2689 bmse001187 1 10 1 7.2574 bmse001187 1 11 1 7.2541 bmse001187 1 12 1 7.2414 bmse001187 1 13 1 7.2383 bmse001187 1 14 1 6.8096 bmse001187 1 15 1 6.8065 bmse001187 1 16 1 6.8034 bmse001187 1 17 1 6.8003 bmse001187 1 18 1 2.2008 bmse001187 1 19 1 2.1950 bmse001187 1 20 1 2.1918 bmse001187 1 21 1 1.6268 bmse001187 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 bmse001187 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 248.61 ppm bmse001187 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001187 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 3 2 bmse001187 3 3 bmse001187 3 4 bmse001187 3 5 bmse001187 3 6 bmse001187 3 7 bmse001187 3 8 bmse001187 3 9 bmse001187 3 10 bmse001187 3 11 bmse001187 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 2.66 'relative height' bmse001187 3 2 1.81 'relative height' bmse001187 3 3 1.28 'relative height' bmse001187 3 4 2.60 'relative height' bmse001187 3 5 3.51 'relative height' bmse001187 3 6 4.60 'relative height' bmse001187 3 7 0.83 'relative height' bmse001187 3 8 4.41 'relative height' bmse001187 3 9 4.56 'relative height' bmse001187 3 10 1.98 'relative height' bmse001187 3 11 5.39 'relative height' bmse001187 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 190.2545 bmse001187 3 2 1 184.7762 bmse001187 3 3 1 161.1310 bmse001187 3 4 1 149.5914 bmse001187 3 5 1 136.0941 bmse001187 3 6 1 135.4322 bmse001187 3 7 1 132.0061 bmse001187 3 8 1 124.1499 bmse001187 3 9 1 119.2777 bmse001187 3 10 1 115.0822 bmse001187 3 11 1 16.5464 bmse001187 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_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.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 1 1 7 190.2545 1 4 1 1 1 BMET001187 C9 bmse001187 3 10 1 4 115.0822 1 1 1 1 1 BMET001187 C10 bmse001187 3 11 1 14 16.5464 1 11 1 1 1 BMET001187 C1 bmse001187 3 2 1 6 184.7762 1 3 1 1 1 BMET001187 C11 bmse001187 3 3 1 8 161.1310 1 5 1 1 1 BMET001187 C8 bmse001187 3 4 1 9 149.5914 1 6 1 1 1 BMET001187 C6 bmse001187 3 5 1 13 136.0941 1 10 1 1 1 BMET001187 C2 bmse001187 3 6 1 10 135.4322 1 7 1 1 1 BMET001187 C5 bmse001187 3 7 1 5 132.0061 1 2 1 1 1 BMET001187 C7 bmse001187 3 8 1 12 124.1499 1 9 1 1 1 BMET001187 C4 bmse001187 3 9 1 11 119.2777 1 8 1 1 1 BMET001187 C3 bmse001187 3 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 bmse001187 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001187 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001187 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 4 2 bmse001187 4 3 bmse001187 4 4 bmse001187 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 11.94 'relative height' bmse001187 4 2 15.00 'relative height' bmse001187 4 3 8.01 'relative height' bmse001187 4 4 6.25 'relative height' bmse001187 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 136.0839 bmse001187 4 2 1 135.4189 bmse001187 4 3 1 124.1390 bmse001187 4 4 1 119.2659 bmse001187 4 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 bmse001187 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001187 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001187 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 5 2 bmse001187 5 3 bmse001187 5 4 bmse001187 5 5 bmse001187 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 13.23 'relative height' bmse001187 5 2 15.00 'relative height' bmse001187 5 3 7.80 'relative height' bmse001187 5 4 5.89 'relative height' bmse001187 5 5 11.02 'relative height' bmse001187 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 136.0846 bmse001187 5 2 1 135.4198 bmse001187 5 3 1 124.1427 bmse001187 5 4 1 119.2671 bmse001187 5 5 1 16.5360 bmse001187 5 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 bmse001187 _Spectral_peak_list.ID 6 _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.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001187 6 2 H 1 'Full H' 12.99 ppm bmse001187 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001187 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001187 6 2 bmse001187 6 3 bmse001187 6 4 bmse001187 6 5 bmse001187 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 111341.19 'absolute height' bmse001187 6 2 141020.43 'absolute height' bmse001187 6 3 96961.12 'absolute height' bmse001187 6 4 127815.41 'absolute height' bmse001187 6 5 428512.41 'absolute height' bmse001187 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 136.0018 bmse001187 6 1 2 7.6121 bmse001187 6 2 1 135.3283 bmse001187 6 2 2 6.8094 bmse001187 6 3 1 124.3115 bmse001187 6 3 2 7.2483 bmse001187 6 4 1 119.3564 bmse001187 6 4 2 7.6280 bmse001187 6 5 1 16.6243 bmse001187 6 5 2 2.1919 bmse001187 6 stop_ save_