######################### # 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 bmse001192 _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 bmse001192 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 bmse001192 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 1 2 bmse001192 1 3 bmse001192 1 4 bmse001192 1 5 bmse001192 1 6 bmse001192 1 7 bmse001192 1 8 bmse001192 1 9 bmse001192 1 10 bmse001192 1 11 bmse001192 1 12 bmse001192 1 13 bmse001192 1 14 bmse001192 1 15 bmse001192 1 16 bmse001192 1 17 bmse001192 1 18 bmse001192 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 10.15 'relative height' bmse001192 1 2 10.74 'relative height' bmse001192 1 3 7.98 'relative height' bmse001192 1 4 6.93 'relative height' bmse001192 1 5 6.74 'relative height' bmse001192 1 6 7.77 'relative height' bmse001192 1 7 7.68 'relative height' bmse001192 1 8 10.64 'relative height' bmse001192 1 9 11.17 'relative height' bmse001192 1 10 14.32 'relative height' bmse001192 1 11 12.74 'relative height' bmse001192 1 12 6.46 'relative height' bmse001192 1 13 6.28 'relative height' bmse001192 1 14 8.08 'relative height' bmse001192 1 15 7.97 'relative height' bmse001192 1 16 15.00 'relative height' bmse001192 1 17 12.05 'relative height' bmse001192 1 18 12.99 'relative height' bmse001192 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 7.4868 bmse001192 1 2 1 7.4818 bmse001192 1 3 1 7.2625 bmse001192 1 4 1 7.2341 bmse001192 1 5 1 7.2291 bmse001192 1 6 1 7.2166 bmse001192 1 7 1 7.2116 bmse001192 1 8 1 7.0696 bmse001192 1 9 1 7.0647 bmse001192 1 10 1 6.9516 bmse001192 1 11 1 6.9341 bmse001192 1 12 1 6.8211 bmse001192 1 13 1 6.8162 bmse001192 1 14 1 6.8037 bmse001192 1 15 1 6.7988 bmse001192 1 16 1 6.6681 bmse001192 1 17 1 6.6508 bmse001192 1 18 1 5.7155 bmse001192 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 bmse001192 _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 bmse001192 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 bmse001192 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 3 2 bmse001192 3 3 bmse001192 3 4 bmse001192 3 5 bmse001192 3 6 bmse001192 3 7 bmse001192 3 8 bmse001192 3 9 bmse001192 3 10 bmse001192 3 11 bmse001192 3 12 bmse001192 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 1.42 'relative height' bmse001192 3 2 1.64 'relative height' bmse001192 3 3 1.71 'relative height' bmse001192 3 4 2.22 'relative height' bmse001192 3 5 1.61 'relative height' bmse001192 3 6 1.17 'relative height' bmse001192 3 7 3.38 'relative height' bmse001192 3 8 1.23 'relative height' bmse001192 3 9 4.32 'relative height' bmse001192 3 10 4.59 'relative height' bmse001192 3 11 3.31 'relative height' bmse001192 3 12 4.75 'relative height' bmse001192 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 1 150.3710 bmse001192 3 2 1 147.3132 bmse001192 3 3 1 142.1006 bmse001192 3 4 1 130.7103 bmse001192 3 5 1 130.0887 bmse001192 3 6 1 129.8380 bmse001192 3 7 1 128.2601 bmse001192 3 8 1 126.2266 bmse001192 3 9 1 120.7708 bmse001192 3 10 1 120.6191 bmse001192 3 11 1 118.0621 bmse001192 3 12 1 116.9087 bmse001192 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 7 150.3710 1 2 1 1 1 BMET001192 C11 bmse001192 3 10 1 13 120.6191 1 8 1 1 1 BMET001192 C2 bmse001192 3 11 1 9 118.0621 1 4 1 1 1 BMET001192 C4 bmse001192 3 12 1 12 116.9087 1 7 1 1 1 BMET001192 C6 bmse001192 3 2 1 8 147.3132 1 3 1 1 1 BMET001192 C10 bmse001192 3 3 1 6 142.1006 1 1 1 1 1 BMET001192 C12 bmse001192 3 4 1 14 130.7103 1 9 1 1 1 BMET001192 C5 bmse001192 3 5 1 17 130.0887 1 12 1 1 1 BMET001192 C7 bmse001192 3 6 1 16 129.8380 1 11 1 1 1 BMET001192 C8 bmse001192 3 7 1 15 128.2601 1 10 1 1 1 BMET001192 C1 bmse001192 3 8 1 10 126.2266 1 5 1 1 1 BMET001192 C9 bmse001192 3 9 1 11 120.7708 1 6 1 1 1 BMET001192 C3 bmse001192 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 bmse001192 _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 bmse001192 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 bmse001192 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 4 2 bmse001192 4 3 bmse001192 4 4 bmse001192 4 5 bmse001192 4 6 bmse001192 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 12.55 'relative height' bmse001192 4 2 13.52 'relative height' bmse001192 4 3 15.00 'relative height' bmse001192 4 4 12.15 'relative height' bmse001192 4 5 11.45 'relative height' bmse001192 4 6 10.08 'relative height' bmse001192 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 1 130.7114 bmse001192 4 2 1 128.2615 bmse001192 4 3 1 120.7747 bmse001192 4 4 1 120.6229 bmse001192 4 5 1 118.0645 bmse001192 4 6 1 116.9083 bmse001192 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 bmse001192 _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 bmse001192 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 bmse001192 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 5 2 bmse001192 5 3 bmse001192 5 4 bmse001192 5 5 bmse001192 5 6 bmse001192 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 12.33 'relative height' bmse001192 5 2 13.22 'relative height' bmse001192 5 3 15.00 'relative height' bmse001192 5 4 11.91 'relative height' bmse001192 5 5 12.12 'relative height' bmse001192 5 6 10.55 'relative height' bmse001192 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 1 130.7121 bmse001192 5 2 1 128.2622 bmse001192 5 3 1 120.7754 bmse001192 5 4 1 120.6236 bmse001192 5 5 1 118.0652 bmse001192 5 6 1 116.9089 bmse001192 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 bmse001192 _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 bmse001192 6 2 H 1 'Full H' 12.99 ppm bmse001192 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 bmse001192 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001192 6 2 bmse001192 6 3 bmse001192 6 4 bmse001192 6 5 bmse001192 6 6 bmse001192 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 82588.16 'absolute height' bmse001192 6 2 85220.70 'absolute height' bmse001192 6 3 61525.52 'absolute height' bmse001192 6 4 45806.52 'absolute height' bmse001192 6 5 73347.15 'absolute height' bmse001192 6 6 104184.47 'absolute height' bmse001192 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 1 130.6027 bmse001192 6 1 2 7.4853 bmse001192 6 2 1 128.2869 bmse001192 6 2 2 7.2237 bmse001192 6 3 1 120.8288 bmse001192 6 3 2 6.9473 bmse001192 6 4 1 120.6244 bmse001192 6 4 2 6.8102 bmse001192 6 5 1 118.0022 bmse001192 6 5 2 6.6667 bmse001192 6 6 1 116.8783 bmse001192 6 6 2 7.0718 bmse001192 6 stop_ save_