######################### # 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 bmse001115 _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' 16.0307 ppm bmse001115 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 bmse001115 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 1 2 bmse001115 1 3 bmse001115 1 4 bmse001115 1 5 bmse001115 1 6 bmse001115 1 7 bmse001115 1 8 bmse001115 1 9 bmse001115 1 10 bmse001115 1 11 bmse001115 1 12 bmse001115 1 13 bmse001115 1 14 bmse001115 1 15 bmse001115 1 16 bmse001115 1 17 bmse001115 1 18 bmse001115 1 19 bmse001115 1 20 bmse001115 1 21 bmse001115 1 22 bmse001115 1 23 bmse001115 1 24 bmse001115 1 25 bmse001115 1 26 bmse001115 1 27 bmse001115 1 28 bmse001115 1 29 bmse001115 1 30 bmse001115 1 31 bmse001115 1 32 bmse001115 1 33 bmse001115 1 34 bmse001115 1 35 bmse001115 1 36 bmse001115 1 37 bmse001115 1 38 bmse001115 1 39 bmse001115 1 40 bmse001115 1 41 bmse001115 1 42 bmse001115 1 43 bmse001115 1 44 bmse001115 1 45 bmse001115 1 46 bmse001115 1 47 bmse001115 1 48 bmse001115 1 49 bmse001115 1 50 bmse001115 1 51 bmse001115 1 52 bmse001115 1 53 bmse001115 1 54 bmse001115 1 55 bmse001115 1 56 bmse001115 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 0.16 'relative height' bmse001115 1 2 0.19 'relative height' bmse001115 1 3 0.45 'relative height' bmse001115 1 4 0.47 'relative height' bmse001115 1 5 0.20 'relative height' bmse001115 1 6 0.17 'relative height' bmse001115 1 7 0.55 'relative height' bmse001115 1 8 0.60 'relative height' bmse001115 1 9 0.73 'relative height' bmse001115 1 10 0.66 'relative height' bmse001115 1 11 2.69 'relative height' bmse001115 1 12 0.64 'relative height' bmse001115 1 13 0.67 'relative height' bmse001115 1 14 0.62 'relative height' bmse001115 1 15 0.56 'relative height' bmse001115 1 16 0.16 'relative height' bmse001115 1 17 0.23 'relative height' bmse001115 1 18 0.45 'relative height' bmse001115 1 19 0.50 'relative height' bmse001115 1 20 0.55 'relative height' bmse001115 1 21 0.60 'relative height' bmse001115 1 22 0.40 'relative height' bmse001115 1 23 0.29 'relative height' bmse001115 1 24 0.16 'relative height' bmse001115 1 25 1.02 'relative height' bmse001115 1 26 0.06 'relative height' bmse001115 1 27 15.00 'relative height' bmse001115 1 28 1.38 'relative height' bmse001115 1 29 2.25 'relative height' bmse001115 1 30 1.66 'relative height' bmse001115 1 31 1.88 'relative height' bmse001115 1 32 2.30 'relative height' bmse001115 1 33 1.56 'relative height' bmse001115 1 34 0.28 'relative height' bmse001115 1 35 0.45 'relative height' bmse001115 1 36 0.81 'relative height' bmse001115 1 37 1.19 'relative height' bmse001115 1 38 1.21 'relative height' bmse001115 1 39 1.50 'relative height' bmse001115 1 40 1.01 'relative height' bmse001115 1 41 0.97 'relative height' bmse001115 1 42 0.32 'relative height' bmse001115 1 43 0.45 'relative height' bmse001115 1 44 1.09 'relative height' bmse001115 1 45 2.82 'relative height' bmse001115 1 46 2.70 'relative height' bmse001115 1 47 2.63 'relative height' bmse001115 1 48 2.47 'relative height' bmse001115 1 49 1.84 'relative height' bmse001115 1 50 1.20 'relative height' bmse001115 1 51 0.61 'relative height' bmse001115 1 52 0.40 'relative height' bmse001115 1 53 0.10 'relative height' bmse001115 1 54 3.12 'relative height' bmse001115 1 55 6.85 'relative height' bmse001115 1 56 3.14 'relative height' bmse001115 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 5.2118 bmse001115 1 2 1 5.2061 bmse001115 1 3 1 5.1948 bmse001115 1 4 1 5.1857 bmse001115 1 5 1 5.1747 bmse001115 1 6 1 5.1689 bmse001115 1 7 1 4.4021 bmse001115 1 8 1 4.3965 bmse001115 1 9 1 4.3779 bmse001115 1 10 1 4.3725 bmse001115 1 11 1 4.2830 bmse001115 1 12 1 4.1452 bmse001115 1 13 1 4.1304 bmse001115 1 14 1 4.1210 bmse001115 1 15 1 4.1064 bmse001115 1 16 1 3.9646 bmse001115 1 17 1 3.9507 bmse001115 1 18 1 3.9423 bmse001115 1 19 1 3.9290 bmse001115 1 20 1 3.9166 bmse001115 1 21 1 3.9023 bmse001115 1 22 1 3.8894 bmse001115 1 23 1 3.8804 bmse001115 1 24 1 3.8673 bmse001115 1 25 1 3.7663 bmse001115 1 26 1 3.4855 bmse001115 1 27 1 3.3435 bmse001115 1 28 1 2.3166 bmse001115 1 29 1 2.3016 bmse001115 1 30 1 2.2969 bmse001115 1 31 1 2.2863 bmse001115 1 32 1 2.2818 bmse001115 1 33 1 2.2662 bmse001115 1 34 1 1.6218 bmse001115 1 35 1 1.6157 bmse001115 1 36 1 1.6060 bmse001115 1 37 1 1.6005 bmse001115 1 38 1 1.5914 bmse001115 1 39 1 1.5859 bmse001115 1 40 1 1.5794 bmse001115 1 41 1 1.5714 bmse001115 1 42 1 1.5559 bmse001115 1 43 1 1.3345 bmse001115 1 44 1 1.3220 bmse001115 1 45 1 1.3061 bmse001115 1 46 1 1.2997 bmse001115 1 47 1 1.2977 bmse001115 1 48 1 1.2920 bmse001115 1 49 1 1.2853 bmse001115 1 50 1 1.2760 bmse001115 1 51 1 1.2672 bmse001115 1 52 1 1.2603 bmse001115 1 53 1 1.2445 bmse001115 1 54 1 0.9060 bmse001115 1 55 1 0.8926 bmse001115 1 56 1 0.8784 bmse001115 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 bmse001115 _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' 236.7742 ppm bmse001115 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 bmse001115 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 3 2 bmse001115 3 3 bmse001115 3 4 bmse001115 3 5 bmse001115 3 6 bmse001115 3 7 bmse001115 3 8 bmse001115 3 9 bmse001115 3 10 bmse001115 3 11 bmse001115 3 12 bmse001115 3 13 bmse001115 3 14 bmse001115 3 15 bmse001115 3 16 bmse001115 3 17 bmse001115 3 18 bmse001115 3 19 bmse001115 3 20 bmse001115 3 21 bmse001115 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 3.07 'relative height' bmse001115 3 2 2.28 'relative height' bmse001115 3 3 0.58 'relative height' bmse001115 3 4 0.57 'relative height' bmse001115 3 5 0.37 'relative height' bmse001115 3 6 0.37 'relative height' bmse001115 3 7 0.46 'relative height' bmse001115 3 8 0.48 'relative height' bmse001115 3 9 0.92 'relative height' bmse001115 3 10 0.49 'relative height' bmse001115 3 11 0.49 'relative height' bmse001115 3 12 3.26 'relative height' bmse001115 3 13 2.67 'relative height' bmse001115 3 14 2.33 'relative height' bmse001115 3 15 4.14 'relative height' bmse001115 3 16 4.25 'relative height' bmse001115 3 17 3.02 'relative height' bmse001115 3 18 4.28 'relative height' bmse001115 3 19 5.84 'relative height' bmse001115 3 20 3.65 'relative height' bmse001115 3 21 6.76 'relative height' bmse001115 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 1 173.5989 bmse001115 3 2 1 173.2302 bmse001115 3 3 1 70.5192 bmse001115 3 4 1 70.4586 bmse001115 3 5 1 66.2168 bmse001115 3 6 1 66.1656 bmse001115 3 7 1 63.3834 bmse001115 3 8 1 63.3441 bmse001115 3 9 1 62.9673 bmse001115 3 10 1 59.3548 bmse001115 3 11 1 59.3182 bmse001115 3 12 1 54.2311 bmse001115 3 13 1 34.2435 bmse001115 3 14 1 34.0604 bmse001115 3 15 1 31.2505 bmse001115 3 16 1 31.2072 bmse001115 3 17 1 24.5986 bmse001115 3 18 1 24.5300 bmse001115 3 19 1 22.3190 bmse001115 3 20 1 22.2993 bmse001115 3 21 1 13.9340 bmse001115 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 12 1 12 54.2311 1 2 1 1 1 BMET001115 C3 bmse001115 3 21 1 30 13.9340 1 20 1 1 1 BMET001115 C1 bmse001115 3 4 1 16 70.4586 1 6 1 1 1 BMET001115 C18 bmse001115 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 bmse001115 _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' 236.7742 ppm bmse001115 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 bmse001115 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 4 2 bmse001115 4 3 bmse001115 4 4 bmse001115 4 5 bmse001115 4 6 bmse001115 4 7 bmse001115 4 8 bmse001115 4 9 bmse001115 4 10 bmse001115 4 11 bmse001115 4 12 bmse001115 4 13 bmse001115 4 14 bmse001115 4 15 bmse001115 4 16 bmse001115 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 3.42 'relative height' bmse001115 4 2 3.80 'relative height' bmse001115 4 3 1.76 'relative height' bmse001115 4 4 2.11 'relative height' bmse001115 4 5 4.97 'relative height' bmse001115 4 6 2.30 'relative height' bmse001115 4 7 8.90 'relative height' bmse001115 4 8 6.78 'relative height' bmse001115 4 9 8.68 'relative height' bmse001115 4 10 11.24 'relative height' bmse001115 4 11 11.95 'relative height' bmse001115 4 12 11.81 'relative height' bmse001115 4 13 13.82 'relative height' bmse001115 4 14 10.91 'relative height' bmse001115 4 15 11.14 'relative height' bmse001115 4 16 15.00 'relative height' bmse001115 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 70.5143 bmse001115 4 2 1 70.4541 bmse001115 4 3 1 66.2023 bmse001115 4 4 1 63.3550 bmse001115 4 5 1 62.9598 bmse001115 4 6 1 59.3169 bmse001115 4 7 1 54.2244 bmse001115 4 8 1 34.2390 bmse001115 4 9 1 34.0537 bmse001115 4 10 1 31.2423 bmse001115 4 11 1 31.1991 bmse001115 4 12 1 24.5930 bmse001115 4 13 1 24.5219 bmse001115 4 14 1 22.3111 bmse001115 4 15 1 22.2961 bmse001115 4 16 1 13.9259 bmse001115 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 bmse001115 _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' 236.7742 ppm bmse001115 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 bmse001115 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 5 2 bmse001115 5 3 bmse001115 5 4 bmse001115 5 5 bmse001115 5 6 bmse001115 5 7 bmse001115 5 8 bmse001115 5 9 bmse001115 5 10 bmse001115 5 11 bmse001115 5 12 bmse001115 5 13 bmse001115 5 14 bmse001115 5 15 bmse001115 5 16 bmse001115 5 17 bmse001115 5 18 bmse001115 5 19 bmse001115 5 20 bmse001115 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' bmse001115 5 2 13.62 'relative height' bmse001115 5 3 -2.77 'relative height' bmse001115 5 4 -2.88 'relative height' bmse001115 5 5 -4.07 'relative height' bmse001115 5 6 -4.05 'relative height' bmse001115 5 7 -5.06 'relative height' bmse001115 5 8 -2.68 'relative height' bmse001115 5 9 -2.85 'relative height' bmse001115 5 10 5.10 'relative height' bmse001115 5 11 0.24 'relative height' bmse001115 5 12 -8.60 'relative height' bmse001115 5 13 -10.49 'relative height' bmse001115 5 14 -12.42 'relative height' bmse001115 5 15 -12.56 'relative height' bmse001115 5 16 -8.56 'relative height' bmse001115 5 17 -8.96 'relative height' bmse001115 5 18 -8.62 'relative height' bmse001115 5 19 -8.56 'relative height' bmse001115 5 20 14.84 'relative height' bmse001115 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 70.5118 bmse001115 5 2 1 70.4504 bmse001115 5 3 1 66.2111 bmse001115 5 4 1 66.1591 bmse001115 5 5 1 63.3785 bmse001115 5 6 1 63.3366 bmse001115 5 7 1 62.9608 bmse001115 5 8 1 59.3482 bmse001115 5 9 1 59.3132 bmse001115 5 10 1 54.2185 bmse001115 5 11 1 52.1984 bmse001115 5 12 1 34.2403 bmse001115 5 13 1 34.0544 bmse001115 5 14 1 31.2435 bmse001115 5 15 1 31.2001 bmse001115 5 16 1 24.5940 bmse001115 5 17 1 24.5228 bmse001115 5 18 1 22.3121 bmse001115 5 19 1 22.2968 bmse001115 5 20 1 13.9269 bmse001115 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 bmse001115 _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' 165.6393 ppm bmse001115 6 2 H 1 'Full H' 13.3375 ppm bmse001115 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 bmse001115 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001115 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 260691.54 'absolute height' bmse001115 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 22.3142 bmse001115 6 1 2 1.2895 bmse001115 6 stop_ save_