######################### # 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 bmse001102 _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 bmse001102 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 bmse001102 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 1 2 bmse001102 1 3 bmse001102 1 4 bmse001102 1 5 bmse001102 1 6 bmse001102 1 7 bmse001102 1 8 bmse001102 1 9 bmse001102 1 10 bmse001102 1 11 bmse001102 1 12 bmse001102 1 13 bmse001102 1 14 bmse001102 1 15 bmse001102 1 16 bmse001102 1 17 bmse001102 1 18 bmse001102 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 2.54 'relative height' bmse001102 1 2 1.99 'relative height' bmse001102 1 3 3.35 'relative height' bmse001102 1 4 2.18 'relative height' bmse001102 1 5 0.64 'relative height' bmse001102 1 6 0.66 'relative height' bmse001102 1 7 3.80 'relative height' bmse001102 1 8 3.76 'relative height' bmse001102 1 9 1.04 'relative height' bmse001102 1 10 1.63 'relative height' bmse001102 1 11 2.15 'relative height' bmse001102 1 12 1.83 'relative height' bmse001102 1 13 15.00 'relative height' bmse001102 1 14 2.45 'relative height' bmse001102 1 15 4.46 'relative height' bmse001102 1 16 2.70 'relative height' bmse001102 1 17 1.52 'relative height' bmse001102 1 18 0.41 'relative height' bmse001102 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 5.3645 bmse001102 1 2 1 2.3780 bmse001102 1 3 1 2.3630 bmse001102 1 4 1 2.3480 bmse001102 1 5 1 2.2831 bmse001102 1 6 1 2.1967 bmse001102 1 7 1 2.0360 bmse001102 1 8 1 2.0241 bmse001102 1 9 1 1.9450 bmse001102 1 10 1 1.6599 bmse001102 1 11 1 1.6460 bmse001102 1 12 1 1.6313 bmse001102 1 13 1 1.2931 bmse001102 1 14 1 0.9128 bmse001102 1 15 1 0.9003 bmse001102 1 16 1 0.8862 bmse001102 1 17 1 0.8602 bmse001102 1 18 1 5.2854 bmse001102 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 bmse001102 _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' 236.77 ppm bmse001102 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 bmse001102 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 3 2 bmse001102 3 3 bmse001102 3 4 bmse001102 3 5 bmse001102 3 6 bmse001102 3 7 bmse001102 3 8 bmse001102 3 9 bmse001102 3 10 bmse001102 3 11 bmse001102 3 12 bmse001102 3 13 bmse001102 3 14 bmse001102 3 15 bmse001102 3 16 bmse001102 3 17 bmse001102 3 18 bmse001102 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 3.34 'relative height' bmse001102 3 2 7.20 'relative height' bmse001102 3 3 7.78 'relative height' bmse001102 3 4 6.01 'relative height' bmse001102 3 5 7.62 'relative height' bmse001102 3 6 13.55 'relative height' bmse001102 3 7 7.57 'relative height' bmse001102 3 8 8.50 'relative height' bmse001102 3 9 8.90 'relative height' bmse001102 3 10 9.10 'relative height' bmse001102 3 11 2.86 'relative height' bmse001102 3 12 6.94 'relative height' bmse001102 3 13 8.47 'relative height' bmse001102 3 14 8.69 'relative height' bmse001102 3 15 9.09 'relative height' bmse001102 3 16 6.65 'relative height' bmse001102 3 17 7.67 'relative height' bmse001102 3 18 7.45 'relative height' bmse001102 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 1 180.3857 bmse001102 3 2 1 129.9455 bmse001102 3 3 1 129.8564 bmse001102 3 4 1 34.1144 bmse001102 3 5 1 31.8091 bmse001102 3 6 1 29.7615 bmse001102 3 7 1 29.4952 bmse001102 3 8 1 29.4253 bmse001102 3 9 1 29.2802 bmse001102 3 10 1 29.2595 bmse001102 3 11 1 29.2016 bmse001102 3 12 1 29.0738 bmse001102 3 13 1 29.0146 bmse001102 3 14 1 27.2331 bmse001102 3 15 1 27.2063 bmse001102 3 16 1 24.6787 bmse001102 3 17 1 22.6894 bmse001102 3 18 1 14.1400 bmse001102 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 20 180.3857 1 18 1 1 1 BMET001102 C18 bmse001102 3 17 1 18 22.6894 1 16 1 1 1 BMET001102 C2 bmse001102 3 18 1 19 14.1400 1 17 1 1 1 BMET001102 C1 bmse001102 3 4 1 16 34.1144 1 14 1 1 1 BMET001102 C17 bmse001102 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 bmse001102 _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 bmse001102 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 bmse001102 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 4 2 bmse001102 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 11.68 'relative height' bmse001102 4 2 15.00 'relative height' bmse001102 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 1 129.9447 bmse001102 4 2 1 129.8555 bmse001102 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 bmse001102 _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 bmse001102 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 bmse001102 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 5 2 bmse001102 5 3 bmse001102 5 4 bmse001102 5 5 bmse001102 5 6 bmse001102 5 7 bmse001102 5 8 bmse001102 5 9 bmse001102 5 10 bmse001102 5 11 bmse001102 5 12 bmse001102 5 13 bmse001102 5 14 bmse001102 5 15 bmse001102 5 16 bmse001102 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 5.49 'relative height' bmse001102 5 2 8.35 'relative height' bmse001102 5 3 -9.29 'relative height' bmse001102 5 4 -6.20 'relative height' bmse001102 5 5 -15.00 'relative height' bmse001102 5 6 -8.30 'relative height' bmse001102 5 7 -6.19 'relative height' bmse001102 5 8 -6.21 'relative height' bmse001102 5 9 -6.86 'relative height' bmse001102 5 10 -8.62 'relative height' bmse001102 5 11 -6.77 'relative height' bmse001102 5 12 -12.70 'relative height' bmse001102 5 13 -11.02 'relative height' bmse001102 5 14 -9.49 'relative height' bmse001102 5 15 -6.72 'relative height' bmse001102 5 16 8.83 'relative height' bmse001102 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 1 129.9440 bmse001102 5 2 1 129.8557 bmse001102 5 3 1 34.1128 bmse001102 5 4 1 31.8072 bmse001102 5 5 1 29.7614 bmse001102 5 6 1 29.4943 bmse001102 5 7 1 29.4253 bmse001102 5 8 1 29.2805 bmse001102 5 9 1 29.2577 bmse001102 5 10 1 29.0748 bmse001102 5 11 1 29.0165 bmse001102 5 12 1 27.2323 bmse001102 5 13 1 27.2042 bmse001102 5 14 1 24.6805 bmse001102 5 15 1 22.6876 bmse001102 5 16 1 14.1383 bmse001102 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 bmse001102 _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 bmse001102 6 2 H 1 'Full H' 12.99 ppm bmse001102 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 bmse001102 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001102 6 2 bmse001102 6 3 bmse001102 6 4 bmse001102 6 5 bmse001102 6 6 bmse001102 6 7 bmse001102 6 8 bmse001102 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 185738.36 'absolute height' bmse001102 6 2 175810.73 'absolute height' bmse001102 6 3 55238.89 'absolute height' bmse001102 6 4 209632.24 'absolute height' bmse001102 6 5 695189.27 'absolute height' bmse001102 6 6 130717.35 'absolute height' bmse001102 6 7 99388.47 'absolute height' bmse001102 6 8 91582.42 'absolute height' bmse001102 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 1 129.7905 bmse001102 6 1 2 5.3590 bmse001102 6 2 1 33.9861 bmse001102 6 2 2 2.3512 bmse001102 6 3 1 31.9469 bmse001102 6 3 2 1.2767 bmse001102 6 4 1 27.2644 bmse001102 6 4 2 2.0221 bmse001102 6 5 1 29.1525 bmse001102 6 5 2 1.2925 bmse001102 6 6 1 24.3945 bmse001102 6 6 2 1.6415 bmse001102 6 7 1 22.6574 bmse001102 6 7 2 1.2925 bmse001102 6 8 1 14.0476 bmse001102 6 8 2 0.8881 bmse001102 6 stop_ save_