######################### # 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 bmse001182 _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 bmse001182 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 bmse001182 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001182 1 2 bmse001182 1 3 bmse001182 1 4 bmse001182 1 5 bmse001182 1 6 bmse001182 1 7 bmse001182 1 8 bmse001182 1 9 bmse001182 1 10 bmse001182 1 11 bmse001182 1 12 bmse001182 1 13 bmse001182 1 14 bmse001182 1 15 bmse001182 1 16 bmse001182 1 17 bmse001182 1 18 bmse001182 1 19 bmse001182 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 0.19 'relative height' bmse001182 1 2 0.55 'relative height' bmse001182 1 3 0.58 'relative height' bmse001182 1 4 0.57 'relative height' bmse001182 1 5 0.71 'relative height' bmse001182 1 6 0.27 'relative height' bmse001182 1 7 0.29 'relative height' bmse001182 1 8 0.59 'relative height' bmse001182 1 9 0.37 'relative height' bmse001182 1 10 0.34 'relative height' bmse001182 1 11 0.43 'relative height' bmse001182 1 12 0.46 'relative height' bmse001182 1 13 0.66 'relative height' bmse001182 1 14 0.28 'relative height' bmse001182 1 15 0.27 'relative height' bmse001182 1 16 0.79 'relative height' bmse001182 1 17 0.75 'relative height' bmse001182 1 18 3.79 'relative height' bmse001182 1 19 15.00 'relative height' bmse001182 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 8.5012 bmse001182 1 2 1 7.7060 bmse001182 1 3 1 7.6902 bmse001182 1 4 1 7.3318 bmse001182 1 5 1 7.3156 bmse001182 1 6 1 7.1951 bmse001182 1 7 1 7.1931 bmse001182 1 8 1 7.1791 bmse001182 1 9 1 7.1650 bmse001182 1 10 1 7.1629 bmse001182 1 11 1 7.1333 bmse001182 1 12 1 7.1315 bmse001182 1 13 1 7.1175 bmse001182 1 14 1 7.1035 bmse001182 1 15 1 7.1018 bmse001182 1 16 1 7.0799 bmse001182 1 17 1 7.0754 bmse001182 1 18 1 3.6440 bmse001182 1 19 1 2.2941 bmse001182 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 bmse001182 _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 bmse001182 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 bmse001182 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001182 3 2 bmse001182 3 3 bmse001182 3 4 bmse001182 3 5 bmse001182 3 6 bmse001182 3 7 bmse001182 3 8 bmse001182 3 9 bmse001182 3 10 bmse001182 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 1.79 'relative height' bmse001182 3 2 1.95 'relative height' bmse001182 3 3 3.19 'relative height' bmse001182 3 4 6.60 'relative height' bmse001182 3 5 2.76 'relative height' bmse001182 3 6 4.85 'relative height' bmse001182 3 7 3.46 'relative height' bmse001182 3 8 6.04 'relative height' bmse001182 3 9 6.36 'relative height' bmse001182 3 10 12.18 'relative height' bmse001182 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 1 136.1439 bmse001182 3 2 1 127.8423 bmse001182 3 3 1 123.7277 bmse001182 3 4 1 121.8480 bmse001182 3 5 1 119.4535 bmse001182 3 6 1 119.1694 bmse001182 3 7 1 113.0464 bmse001182 3 8 1 111.0580 bmse001182 3 9 1 54.4151 bmse001182 3 10 1 45.2867 bmse001182 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 6 136.1439 1 4 1 1 1 BMET001182 C11 bmse001182 3 10 1 10 45.2867 1 8 1 1 1 BMET001182 C1 bmse001182 3 2 1 4 127.8423 1 2 1 1 1 BMET001182 C10 bmse001182 3 3 1 7 123.7277 1 5 1 1 1 BMET001182 C7 bmse001182 3 4 1 12 121.8480 1 10 1 1 1 BMET001182 C3 bmse001182 3 5 1 13 119.4535 1 11 1 1 1 BMET001182 C4 bmse001182 3 6 1 9 119.1694 1 7 1 1 1 BMET001182 C6 bmse001182 3 7 1 3 113.0464 1 1 1 1 1 BMET001182 C9 bmse001182 3 8 1 8 111.0580 1 6 1 1 1 BMET001182 C5 bmse001182 3 9 1 5 54.4151 1 3 1 1 1 BMET001182 C8 bmse001182 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 bmse001182 _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 bmse001182 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 bmse001182 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001182 4 2 bmse001182 4 3 bmse001182 4 4 bmse001182 4 5 bmse001182 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 8.76 'relative height' bmse001182 4 2 12.10 'relative height' bmse001182 4 3 11.10 'relative height' bmse001182 4 4 15.00 'relative height' bmse001182 4 5 12.82 'relative height' bmse001182 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 1 123.6909 bmse001182 4 2 1 121.8121 bmse001182 4 3 1 119.4202 bmse001182 4 4 1 119.1311 bmse001182 4 5 1 111.0227 bmse001182 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 bmse001182 _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 bmse001182 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 bmse001182 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001182 5 2 bmse001182 5 3 bmse001182 5 4 bmse001182 5 5 bmse001182 5 6 bmse001182 5 7 bmse001182 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 3.68 'relative height' bmse001182 5 2 5.36 'relative height' bmse001182 5 3 4.41 'relative height' bmse001182 5 4 6.30 'relative height' bmse001182 5 5 5.45 'relative height' bmse001182 5 6 -4.66 'relative height' bmse001182 5 7 15.00 'relative height' bmse001182 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 1 123.7435 bmse001182 5 2 1 121.8648 bmse001182 5 3 1 119.4728 bmse001182 5 4 1 119.1839 bmse001182 5 5 1 111.0756 bmse001182 5 6 1 54.4283 bmse001182 5 7 1 45.3003 bmse001182 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 bmse001182 _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 bmse001182 6 2 H 1 'Full H' 12.99 ppm bmse001182 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 bmse001182 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001182 6 2 bmse001182 6 3 bmse001182 6 4 bmse001182 6 5 bmse001182 6 6 bmse001182 6 7 bmse001182 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 138793.27 'absolute height' bmse001182 6 2 100903.69 'absolute height' bmse001182 6 3 129292.92 'absolute height' bmse001182 6 4 142857.30 'absolute height' bmse001182 6 5 161780.50 'absolute height' bmse001182 6 6 1500466.20 'absolute height' bmse001182 6 7 556300.70 'absolute height' bmse001182 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 1 123.7378 bmse001182 6 1 2 7.0900 bmse001182 6 2 1 121.6237 bmse001182 6 2 2 7.1875 bmse001182 6 3 1 119.5097 bmse001182 6 3 2 7.1290 bmse001182 6 4 1 119.0599 bmse001182 6 4 2 7.7009 bmse001182 6 5 1 111.1436 bmse001182 6 5 2 7.3370 bmse001182 6 6 1 45.3860 bmse001182 6 6 2 2.3125 bmse001182 6 7 1 54.4444 bmse001182 6 7 2 3.6606 bmse001182 6 stop_ save_