######################### # 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 bmse001201 _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 bmse001201 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 bmse001201 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001201 1 2 bmse001201 1 3 bmse001201 1 4 bmse001201 1 5 bmse001201 1 6 bmse001201 1 7 bmse001201 1 8 bmse001201 1 9 bmse001201 1 10 bmse001201 1 11 bmse001201 1 12 bmse001201 1 13 bmse001201 1 14 bmse001201 1 15 bmse001201 1 16 bmse001201 1 17 bmse001201 1 18 bmse001201 1 19 bmse001201 1 20 bmse001201 1 21 bmse001201 1 22 bmse001201 1 23 bmse001201 1 24 bmse001201 1 25 bmse001201 1 26 bmse001201 1 27 bmse001201 1 28 bmse001201 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 11.78 'relative height' bmse001201 1 2 4.46 'relative height' bmse001201 1 3 3.62 'relative height' bmse001201 1 4 4.28 'relative height' bmse001201 1 5 5.44 'relative height' bmse001201 1 6 7.41 'relative height' bmse001201 1 7 5.01 'relative height' bmse001201 1 8 4.13 'relative height' bmse001201 1 9 3.32 'relative height' bmse001201 1 10 4.78 'relative height' bmse001201 1 11 1.01 'relative height' bmse001201 1 12 7.03 'relative height' bmse001201 1 13 6.89 'relative height' bmse001201 1 14 15.00 'relative height' bmse001201 1 15 10.03 'relative height' bmse001201 1 16 11.29 'relative height' bmse001201 1 17 8.36 'relative height' bmse001201 1 18 8.77 'relative height' bmse001201 1 19 7.10 'relative height' bmse001201 1 20 13.00 'relative height' bmse001201 1 21 1.81 'relative height' bmse001201 1 22 5.66 'relative height' bmse001201 1 23 6.83 'relative height' bmse001201 1 24 5.12 'relative height' bmse001201 1 25 7.24 'relative height' bmse001201 1 26 6.04 'relative height' bmse001201 1 27 6.69 'relative height' bmse001201 1 28 5.63 'relative height' bmse001201 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 12.6021 bmse001201 1 2 1 8.3125 bmse001201 1 3 1 8.3065 bmse001201 1 4 1 8.3039 bmse001201 1 5 1 8.3005 bmse001201 1 6 1 8.2946 bmse001201 1 7 1 8.2886 bmse001201 1 8 1 8.2852 bmse001201 1 9 1 8.2824 bmse001201 1 10 1 8.2775 bmse001201 1 11 1 8.2701 bmse001201 1 12 1 7.8317 bmse001201 1 13 1 7.8294 bmse001201 1 14 1 7.8191 bmse001201 1 15 1 7.8166 bmse001201 1 16 1 7.8142 bmse001201 1 17 1 7.8118 bmse001201 1 18 1 7.8083 bmse001201 1 19 1 7.8068 bmse001201 1 20 1 7.8009 bmse001201 1 21 1 7.7920 bmse001201 1 22 1 7.6902 bmse001201 1 23 1 7.6748 bmse001201 1 24 1 7.6584 bmse001201 1 25 1 7.3123 bmse001201 1 26 1 7.3101 bmse001201 1 27 1 7.2955 bmse001201 1 28 1 7.2932 bmse001201 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 bmse001201 _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 bmse001201 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 bmse001201 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001201 3 2 bmse001201 3 3 bmse001201 3 4 bmse001201 3 5 bmse001201 3 6 bmse001201 3 7 bmse001201 3 8 bmse001201 3 9 bmse001201 3 10 bmse001201 3 11 bmse001201 3 12 bmse001201 3 13 bmse001201 3 14 bmse001201 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 2.26 'relative height' bmse001201 3 2 1.79 'relative height' bmse001201 3 3 2.31 'relative height' bmse001201 3 4 6.55 'relative height' bmse001201 3 5 6.12 'relative height' bmse001201 3 6 6.33 'relative height' bmse001201 3 7 2.26 'relative height' bmse001201 3 8 2.55 'relative height' bmse001201 3 9 1.56 'relative height' bmse001201 3 10 6.63 'relative height' bmse001201 3 11 5.08 'relative height' bmse001201 3 12 3.85 'relative height' bmse001201 3 13 3.17 'relative height' bmse001201 3 14 1.69 'relative height' bmse001201 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 1 188.6325 bmse001201 3 2 1 182.3875 bmse001201 3 3 1 162.5298 bmse001201 3 4 1 136.7468 bmse001201 3 5 1 134.6753 bmse001201 3 6 1 134.1821 bmse001201 3 7 1 133.5677 bmse001201 3 8 1 133.4005 bmse001201 3 9 1 133.1502 bmse001201 3 10 1 127.4062 bmse001201 3 11 1 126.8978 bmse001201 3 12 1 124.3513 bmse001201 3 13 1 119.5508 bmse001201 3 14 1 116.1003 bmse001201 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 8 188.6325 1 5 1 1 1 BMET001201 C14 bmse001201 3 10 1 12 127.4062 1 9 1 1 1 BMET001201 C5 bmse001201 3 11 1 13 126.8978 1 10 1 1 1 BMET001201 C4 bmse001201 3 12 1 11 124.3513 1 8 1 1 1 BMET001201 C6 bmse001201 3 13 1 15 119.5508 1 12 1 1 1 BMET001201 C3 bmse001201 3 14 1 4 116.1003 1 1 1 1 1 BMET001201 C12 bmse001201 3 2 1 9 182.3875 1 6 1 1 1 BMET001201 C13 bmse001201 3 3 1 10 162.5298 1 7 1 1 1 BMET001201 C11 bmse001201 3 4 1 14 136.7468 1 11 1 1 1 BMET001201 C7 bmse001201 3 5 1 16 134.6753 1 13 1 1 1 BMET001201 C2 bmse001201 3 6 1 17 134.1821 1 14 1 1 1 BMET001201 C1 bmse001201 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 bmse001201 _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 bmse001201 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 bmse001201 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001201 4 2 bmse001201 4 3 bmse001201 4 4 bmse001201 4 5 bmse001201 4 6 bmse001201 4 7 bmse001201 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 15.00 'relative height' bmse001201 4 2 13.52 'relative height' bmse001201 4 3 12.74 'relative height' bmse001201 4 4 7.53 'relative height' bmse001201 4 5 14.77 'relative height' bmse001201 4 6 9.29 'relative height' bmse001201 4 7 11.26 'relative height' bmse001201 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 1 136.7444 bmse001201 4 2 1 134.6704 bmse001201 4 3 1 134.1790 bmse001201 4 4 1 127.4069 bmse001201 4 5 1 126.8948 bmse001201 4 6 1 124.3497 bmse001201 4 7 1 119.5452 bmse001201 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 bmse001201 _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 bmse001201 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 bmse001201 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001201 5 2 bmse001201 5 3 bmse001201 5 4 bmse001201 5 5 bmse001201 5 6 bmse001201 5 7 bmse001201 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 15.00 'relative height' bmse001201 5 2 13.39 'relative height' bmse001201 5 3 12.61 'relative height' bmse001201 5 4 7.52 'relative height' bmse001201 5 5 14.55 'relative height' bmse001201 5 6 7.55 'relative height' bmse001201 5 7 11.87 'relative height' bmse001201 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 1 136.7936 bmse001201 5 2 1 134.7196 bmse001201 5 3 1 134.2282 bmse001201 5 4 1 127.4561 bmse001201 5 5 1 126.9440 bmse001201 5 6 1 124.3976 bmse001201 5 7 1 119.5943 bmse001201 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 bmse001201 _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 bmse001201 6 2 H 1 'Full H' 12.99 ppm bmse001201 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 bmse001201 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001201 6 2 bmse001201 6 3 bmse001201 6 4 bmse001201 6 5 bmse001201 6 6 bmse001201 6 7 bmse001201 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 66495.66 'absolute height' bmse001201 6 2 130873.95 'absolute height' bmse001201 6 3 129046.61 'absolute height' bmse001201 6 4 88200.42 'absolute height' bmse001201 6 5 105810.72 'absolute height' bmse001201 6 6 108057.43 'absolute height' bmse001201 6 7 100641.48 'absolute height' bmse001201 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 1 136.7862 bmse001201 6 1 2 7.6779 bmse001201 6 2 1 134.3940 bmse001201 6 2 2 7.8160 bmse001201 6 3 1 134.7523 bmse001201 6 3 2 7.8028 bmse001201 6 4 1 127.3435 bmse001201 6 4 2 8.2825 bmse001201 6 5 1 126.8116 bmse001201 6 5 2 8.3020 bmse001201 6 6 1 124.4179 bmse001201 6 6 2 7.3110 bmse001201 6 7 1 119.5774 bmse001201 6 7 2 7.8244 bmse001201 6 stop_ save_