######################### # 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 bmse001121 _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 bmse001121 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 bmse001121 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001121 1 2 bmse001121 1 3 bmse001121 1 4 bmse001121 1 5 bmse001121 1 6 bmse001121 1 7 bmse001121 1 8 bmse001121 1 9 bmse001121 1 10 bmse001121 1 11 bmse001121 1 12 bmse001121 1 13 bmse001121 1 14 bmse001121 1 15 bmse001121 1 16 bmse001121 1 17 bmse001121 1 18 bmse001121 1 19 bmse001121 1 20 bmse001121 1 21 bmse001121 1 22 bmse001121 1 23 bmse001121 1 24 bmse001121 1 25 bmse001121 1 26 bmse001121 1 27 bmse001121 1 28 bmse001121 1 29 bmse001121 1 30 bmse001121 1 31 bmse001121 1 32 bmse001121 1 33 bmse001121 1 34 bmse001121 1 35 bmse001121 1 36 bmse001121 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 1.91 'relative height' bmse001121 1 2 13.36 'relative height' bmse001121 1 3 4.83 'relative height' bmse001121 1 4 5.45 'relative height' bmse001121 1 5 14.69 'relative height' bmse001121 1 6 2.19 'relative height' bmse001121 1 7 1.96 'relative height' bmse001121 1 8 15.00 'relative height' bmse001121 1 9 4.85 'relative height' bmse001121 1 10 5.06 'relative height' bmse001121 1 11 13.67 'relative height' bmse001121 1 12 1.95 'relative height' bmse001121 1 13 6.35 'relative height' bmse001121 1 14 13.19 'relative height' bmse001121 1 15 12.53 'relative height' bmse001121 1 16 5.72 'relative height' bmse001121 1 17 3.49 'relative height' bmse001121 1 18 3.84 'relative height' bmse001121 1 19 3.92 'relative height' bmse001121 1 20 3.70 'relative height' bmse001121 1 21 4.43 'relative height' bmse001121 1 22 1.80 'relative height' bmse001121 1 23 3.28 'relative height' bmse001121 1 24 4.51 'relative height' bmse001121 1 25 3.27 'relative height' bmse001121 1 26 1.78 'relative height' bmse001121 1 27 5.22 'relative height' bmse001121 1 28 5.22 'relative height' bmse001121 1 29 6.07 'relative height' bmse001121 1 30 6.05 'relative height' bmse001121 1 31 6.06 'relative height' bmse001121 1 32 6.30 'relative height' bmse001121 1 33 5.32 'relative height' bmse001121 1 34 5.31 'relative height' bmse001121 1 35 2.01 'relative height' bmse001121 1 36 3.43 'relative height' bmse001121 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 7.3149 bmse001121 1 2 1 7.3097 bmse001121 1 3 1 7.3058 bmse001121 1 4 1 7.2957 bmse001121 1 5 1 7.2925 bmse001121 1 6 1 7.2869 bmse001121 1 7 1 6.8252 bmse001121 1 8 1 6.8196 bmse001121 1 9 1 6.8155 bmse001121 1 10 1 6.8063 bmse001121 1 11 1 6.8023 bmse001121 1 12 1 6.7966 bmse001121 1 13 1 5.8891 bmse001121 1 14 1 5.8847 bmse001121 1 15 1 5.8781 bmse001121 1 16 1 5.8738 bmse001121 1 17 1 5.3271 bmse001121 1 18 1 5.3212 bmse001121 1 19 1 5.3010 bmse001121 1 20 1 5.2952 bmse001121 1 21 1 4.9090 bmse001121 1 22 1 3.3149 bmse001121 1 23 1 3.3116 bmse001121 1 24 1 3.3085 bmse001121 1 25 1 3.3052 bmse001121 1 26 1 3.3019 bmse001121 1 27 1 3.1249 bmse001121 1 28 1 3.0988 bmse001121 1 29 1 3.0907 bmse001121 1 30 1 3.0646 bmse001121 1 31 1 2.6910 bmse001121 1 32 1 2.6850 bmse001121 1 33 1 2.6568 bmse001121 1 34 1 2.6508 bmse001121 1 35 1 2.1468 bmse001121 1 36 1 2.0053 bmse001121 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 bmse001121 _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 bmse001121 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 bmse001121 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001121 3 2 bmse001121 3 3 bmse001121 3 4 bmse001121 3 5 bmse001121 3 6 bmse001121 3 7 bmse001121 3 8 bmse001121 3 9 bmse001121 3 10 bmse001121 3 11 bmse001121 3 12 bmse001121 3 13 bmse001121 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 1.50 'relative height' bmse001121 3 2 0.94 'relative height' bmse001121 3 3 0.60 'relative height' bmse001121 3 4 0.64 'relative height' bmse001121 3 5 0.55 'relative height' bmse001121 3 6 0.52 'relative height' bmse001121 3 7 4.13 'relative height' bmse001121 3 8 2.74 'relative height' bmse001121 3 9 0.37 'relative height' bmse001121 3 10 1.04 'relative height' bmse001121 3 11 2.24 'relative height' bmse001121 3 12 1.89 'relative height' bmse001121 3 13 1.19 'relative height' bmse001121 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 1 197.8201 bmse001121 3 2 1 168.3565 bmse001121 3 3 1 165.4891 bmse001121 3 4 1 164.9042 bmse001121 3 5 1 159.0476 bmse001121 3 6 1 131.0870 bmse001121 3 7 1 129.0895 bmse001121 3 8 1 116.3333 bmse001121 3 9 1 103.3537 bmse001121 3 10 1 97.0586 bmse001121 3 11 1 96.1735 bmse001121 3 12 1 80.5049 bmse001121 3 13 1 44.0560 bmse001121 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 10 197.8201 1 5 1 1 1 BMET001121 C12 bmse001121 3 12 1 6 80.5049 1 1 1 1 1 BMET001121 C13 bmse001121 3 13 1 7 44.0560 1 2 1 1 1 BMET001121 C7 bmse001121 3 2 1 17 168.3565 1 12 1 1 1 BMET001121 C10 bmse001121 3 3 1 12 165.4891 1 7 1 1 1 BMET001121 C11 bmse001121 3 4 1 11 164.9042 1 6 1 1 1 BMET001121 C14 bmse001121 3 5 1 20 159.0476 1 15 1 1 1 BMET001121 C9 bmse001121 3 6 1 8 131.0870 1 3 1 1 1 BMET001121 C8 bmse001121 3 7 1 14 129.0895 1 9 1 1 1 BMET001121 C1 bmse001121 3 8 1 18 116.3333 1 13 1 1 1 BMET001121 C3 bmse001121 3 9 1 9 103.3537 1 4 1 1 1 BMET001121 C15 bmse001121 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 bmse001121 _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 bmse001121 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 bmse001121 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001121 4 2 bmse001121 4 3 bmse001121 4 4 bmse001121 4 5 bmse001121 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' bmse001121 4 2 7.41 'relative height' bmse001121 4 3 3.77 'relative height' bmse001121 4 4 6.81 'relative height' bmse001121 4 5 5.91 'relative height' bmse001121 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 1 129.0741 bmse001121 4 2 1 116.3137 bmse001121 4 3 1 97.0402 bmse001121 4 4 1 96.1574 bmse001121 4 5 1 80.4903 bmse001121 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 bmse001121 _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' 160.40 ppm bmse001121 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 bmse001121 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001121 5 2 bmse001121 5 3 bmse001121 5 4 bmse001121 5 5 bmse001121 5 6 bmse001121 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' bmse001121 5 2 7.54 'relative height' bmse001121 5 3 3.52 'relative height' bmse001121 5 4 5.72 'relative height' bmse001121 5 5 5.09 'relative height' bmse001121 5 6 -4.34 'relative height' bmse001121 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 1 129.0873 bmse001121 5 2 1 116.3273 bmse001121 5 3 1 97.0532 bmse001121 5 4 1 96.1706 bmse001121 5 5 1 80.5012 bmse001121 5 6 1 44.0530 bmse001121 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 bmse001121 _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 bmse001121 6 2 H 1 'Full H' 12.99 ppm bmse001121 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 bmse001121 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001121 6 2 bmse001121 6 3 bmse001121 6 4 bmse001121 6 5 bmse001121 6 6 bmse001121 6 7 bmse001121 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 428160.03 'absolute height' bmse001121 6 2 415766.68 'absolute height' bmse001121 6 3 291826.11 'absolute height' bmse001121 6 4 269936.25 'absolute height' bmse001121 6 5 154159.03 'absolute height' bmse001121 6 6 87058.15 'absolute height' bmse001121 6 7 102319.41 'absolute height' bmse001121 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 1 128.8789 bmse001121 6 1 2 7.2969 bmse001121 6 2 1 116.2980 bmse001121 6 2 2 6.8150 bmse001121 6 3 1 96.9949 bmse001121 6 3 2 5.8744 bmse001121 6 4 1 96.0001 bmse001121 6 4 2 5.8871 bmse001121 6 5 1 80.5804 bmse001121 6 5 2 5.3094 bmse001121 6 6 1 44.0105 bmse001121 6 6 2 2.6711 bmse001121 6 7 1 43.9887 bmse001121 6 7 2 3.0987 bmse001121 6 stop_ save_