######################### # 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 bmse001111 _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 bmse001111 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 bmse001111 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 1 2 bmse001111 1 3 bmse001111 1 4 bmse001111 1 5 bmse001111 1 6 bmse001111 1 7 bmse001111 1 8 bmse001111 1 9 bmse001111 1 10 bmse001111 1 11 bmse001111 1 12 bmse001111 1 13 bmse001111 1 14 bmse001111 1 15 bmse001111 1 16 bmse001111 1 17 bmse001111 1 18 bmse001111 1 19 bmse001111 1 20 bmse001111 1 21 bmse001111 1 22 bmse001111 1 23 bmse001111 1 24 bmse001111 1 25 bmse001111 1 26 bmse001111 1 27 bmse001111 1 28 bmse001111 1 29 bmse001111 1 30 bmse001111 1 31 bmse001111 1 32 bmse001111 1 33 bmse001111 1 34 bmse001111 1 35 bmse001111 1 36 bmse001111 1 37 bmse001111 1 38 bmse001111 1 39 bmse001111 1 40 bmse001111 1 41 bmse001111 1 42 bmse001111 1 43 bmse001111 1 44 bmse001111 1 45 bmse001111 1 46 bmse001111 1 47 bmse001111 1 48 bmse001111 1 49 bmse001111 1 50 bmse001111 1 51 bmse001111 1 52 bmse001111 1 53 bmse001111 1 54 bmse001111 1 55 bmse001111 1 56 bmse001111 1 57 bmse001111 1 58 bmse001111 1 59 bmse001111 1 60 bmse001111 1 61 bmse001111 1 62 bmse001111 1 63 bmse001111 1 64 bmse001111 1 65 bmse001111 1 66 bmse001111 1 67 bmse001111 1 68 bmse001111 1 69 bmse001111 1 70 bmse001111 1 71 bmse001111 1 72 bmse001111 1 73 bmse001111 1 74 bmse001111 1 75 bmse001111 1 76 bmse001111 1 77 bmse001111 1 78 bmse001111 1 79 bmse001111 1 80 bmse001111 1 81 bmse001111 1 82 bmse001111 1 83 bmse001111 1 84 bmse001111 1 85 bmse001111 1 86 bmse001111 1 87 bmse001111 1 88 bmse001111 1 89 bmse001111 1 90 bmse001111 1 91 bmse001111 1 92 bmse001111 1 93 bmse001111 1 94 bmse001111 1 95 bmse001111 1 96 bmse001111 1 97 bmse001111 1 98 bmse001111 1 99 bmse001111 1 100 bmse001111 1 101 bmse001111 1 102 bmse001111 1 103 bmse001111 1 104 bmse001111 1 105 bmse001111 1 106 bmse001111 1 107 bmse001111 1 108 bmse001111 1 109 bmse001111 1 110 bmse001111 1 111 bmse001111 1 112 bmse001111 1 113 bmse001111 1 114 bmse001111 1 115 bmse001111 1 116 bmse001111 1 117 bmse001111 1 118 bmse001111 1 119 bmse001111 1 120 bmse001111 1 121 bmse001111 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 0.88 'relative height' bmse001111 1 2 0.83 'relative height' bmse001111 1 3 0.89 'relative height' bmse001111 1 4 0.65 'relative height' bmse001111 1 5 0.18 'relative height' bmse001111 1 6 0.32 'relative height' bmse001111 1 7 0.20 'relative height' bmse001111 1 8 0.23 'relative height' bmse001111 1 9 0.42 'relative height' bmse001111 1 10 0.52 'relative height' bmse001111 1 11 0.53 'relative height' bmse001111 1 12 0.43 'relative height' bmse001111 1 13 0.25 'relative height' bmse001111 1 14 0.27 'relative height' bmse001111 1 15 0.32 'relative height' bmse001111 1 16 0.32 'relative height' bmse001111 1 17 0.26 'relative height' bmse001111 1 18 0.25 'relative height' bmse001111 1 19 0.40 'relative height' bmse001111 1 20 0.24 'relative height' bmse001111 1 21 0.43 'relative height' bmse001111 1 22 0.78 'relative height' bmse001111 1 23 0.46 'relative height' bmse001111 1 24 0.25 'relative height' bmse001111 1 25 0.43 'relative height' bmse001111 1 26 0.24 'relative height' bmse001111 1 27 0.74 'relative height' bmse001111 1 28 0.87 'relative height' bmse001111 1 29 0.88 'relative height' bmse001111 1 30 0.77 'relative height' bmse001111 1 31 0.64 'relative height' bmse001111 1 32 0.76 'relative height' bmse001111 1 33 0.79 'relative height' bmse001111 1 34 0.73 'relative height' bmse001111 1 35 0.33 'relative height' bmse001111 1 36 0.32 'relative height' bmse001111 1 37 0.32 'relative height' bmse001111 1 38 0.37 'relative height' bmse001111 1 39 0.46 'relative height' bmse001111 1 40 0.52 'relative height' bmse001111 1 41 0.47 'relative height' bmse001111 1 42 0.46 'relative height' bmse001111 1 43 0.44 'relative height' bmse001111 1 44 0.33 'relative height' bmse001111 1 45 0.76 'relative height' bmse001111 1 46 0.67 'relative height' bmse001111 1 47 0.28 'relative height' bmse001111 1 48 0.38 'relative height' bmse001111 1 49 0.41 'relative height' bmse001111 1 50 0.37 'relative height' bmse001111 1 51 0.66 'relative height' bmse001111 1 52 0.98 'relative height' bmse001111 1 53 0.64 'relative height' bmse001111 1 54 0.71 'relative height' bmse001111 1 55 0.99 'relative height' bmse001111 1 56 0.66 'relative height' bmse001111 1 57 0.27 'relative height' bmse001111 1 58 0.53 'relative height' bmse001111 1 59 0.60 'relative height' bmse001111 1 60 0.59 'relative height' bmse001111 1 61 0.52 'relative height' bmse001111 1 62 0.52 'relative height' bmse001111 1 63 0.66 'relative height' bmse001111 1 64 1.31 'relative height' bmse001111 1 65 0.68 'relative height' bmse001111 1 66 0.64 'relative height' bmse001111 1 67 0.48 'relative height' bmse001111 1 68 8.72 'relative height' bmse001111 1 69 0.31 'relative height' bmse001111 1 70 0.27 'relative height' bmse001111 1 71 0.35 'relative height' bmse001111 1 72 0.18 'relative height' bmse001111 1 73 0.62 'relative height' bmse001111 1 74 0.18 'relative height' bmse001111 1 75 0.17 'relative height' bmse001111 1 76 0.20 'relative height' bmse001111 1 77 0.22 'relative height' bmse001111 1 78 0.36 'relative height' bmse001111 1 79 0.41 'relative height' bmse001111 1 80 1.44 'relative height' bmse001111 1 81 1.23 'relative height' bmse001111 1 82 2.25 'relative height' bmse001111 1 83 1.87 'relative height' bmse001111 1 84 1.56 'relative height' bmse001111 1 85 1.61 'relative height' bmse001111 1 86 0.69 'relative height' bmse001111 1 87 0.20 'relative height' bmse001111 1 88 0.21 'relative height' bmse001111 1 89 0.19 'relative height' bmse001111 1 90 0.23 'relative height' bmse001111 1 91 0.47 'relative height' bmse001111 1 92 0.35 'relative height' bmse001111 1 93 0.39 'relative height' bmse001111 1 94 0.41 'relative height' bmse001111 1 95 0.81 'relative height' bmse001111 1 96 0.80 'relative height' bmse001111 1 97 0.76 'relative height' bmse001111 1 98 0.58 'relative height' bmse001111 1 99 0.72 'relative height' bmse001111 1 100 0.34 'relative height' bmse001111 1 101 0.34 'relative height' bmse001111 1 102 0.24 'relative height' bmse001111 1 103 0.26 'relative height' bmse001111 1 104 1.11 'relative height' bmse001111 1 105 0.24 'relative height' bmse001111 1 106 1.87 'relative height' bmse001111 1 107 15.00 'relative height' bmse001111 1 108 0.21 'relative height' bmse001111 1 109 0.20 'relative height' bmse001111 1 110 0.28 'relative height' bmse001111 1 111 5.26 'relative height' bmse001111 1 112 2.84 'relative height' bmse001111 1 113 4.51 'relative height' bmse001111 1 114 0.31 'relative height' bmse001111 1 115 0.37 'relative height' bmse001111 1 116 0.25 'relative height' bmse001111 1 117 0.19 'relative height' bmse001111 1 118 0.83 'relative height' bmse001111 1 119 0.27 'relative height' bmse001111 1 120 0.23 'relative height' bmse001111 1 121 0.17 'relative height' bmse001111 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 5.3378 bmse001111 1 2 1 5.3328 bmse001111 1 3 1 5.3277 bmse001111 1 4 1 4.6814 bmse001111 1 5 1 2.3515 bmse001111 1 6 1 2.3364 bmse001111 1 7 1 2.3271 bmse001111 1 8 1 2.3187 bmse001111 1 9 1 2.3124 bmse001111 1 10 1 2.3086 bmse001111 1 11 1 2.3030 bmse001111 1 12 1 2.2993 bmse001111 1 13 1 2.2929 bmse001111 1 14 1 2.2847 bmse001111 1 15 1 2.2809 bmse001111 1 16 1 2.2752 bmse001111 1 17 1 2.2715 bmse001111 1 18 1 2.2640 bmse001111 1 19 1 2.2564 bmse001111 1 20 1 2.2501 bmse001111 1 21 1 2.2374 bmse001111 1 22 1 2.2314 bmse001111 1 23 1 2.2252 bmse001111 1 24 1 2.2126 bmse001111 1 25 1 2.2065 bmse001111 1 26 1 2.2004 bmse001111 1 27 1 2.1049 bmse001111 1 28 1 2.0997 bmse001111 1 29 1 2.0967 bmse001111 1 30 1 2.0915 bmse001111 1 31 1 2.0770 bmse001111 1 32 1 2.0716 bmse001111 1 33 1 2.0688 bmse001111 1 34 1 2.0635 bmse001111 1 35 1 2.0535 bmse001111 1 36 1 2.0496 bmse001111 1 37 1 2.0391 bmse001111 1 38 1 2.0327 bmse001111 1 39 1 2.0251 bmse001111 1 40 1 2.0191 bmse001111 1 41 1 2.0141 bmse001111 1 42 1 2.0041 bmse001111 1 43 1 1.9995 bmse001111 1 44 1 1.9931 bmse001111 1 45 1 1.9513 bmse001111 1 46 1 1.9458 bmse001111 1 47 1 1.9253 bmse001111 1 48 1 1.9197 bmse001111 1 49 1 1.9157 bmse001111 1 50 1 1.9102 bmse001111 1 51 1 1.8883 bmse001111 1 52 1 1.8832 bmse001111 1 53 1 1.8778 bmse001111 1 54 1 1.8629 bmse001111 1 55 1 1.8579 bmse001111 1 56 1 1.8519 bmse001111 1 57 1 1.7900 bmse001111 1 58 1 1.7848 bmse001111 1 59 1 1.7789 bmse001111 1 60 1 1.7759 bmse001111 1 61 1 1.7699 bmse001111 1 62 1 1.7650 bmse001111 1 63 1 1.7600 bmse001111 1 64 1 1.7538 bmse001111 1 65 1 1.7452 bmse001111 1 66 1 1.7398 bmse001111 1 67 1 1.7284 bmse001111 1 68 1 1.7134 bmse001111 1 69 1 1.6852 bmse001111 1 70 1 1.6713 bmse001111 1 71 1 1.6536 bmse001111 1 72 1 1.6380 bmse001111 1 73 1 1.6077 bmse001111 1 74 1 1.5802 bmse001111 1 75 1 1.5736 bmse001111 1 76 1 1.5612 bmse001111 1 77 1 1.5543 bmse001111 1 78 1 1.4506 bmse001111 1 79 1 1.4411 bmse001111 1 80 1 1.4270 bmse001111 1 81 1 1.4233 bmse001111 1 82 1 1.4161 bmse001111 1 83 1 1.4120 bmse001111 1 84 1 1.4069 bmse001111 1 85 1 1.4043 bmse001111 1 86 1 1.3935 bmse001111 1 87 1 1.3608 bmse001111 1 88 1 1.3498 bmse001111 1 89 1 1.3250 bmse001111 1 90 1 1.3097 bmse001111 1 91 1 1.2788 bmse001111 1 92 1 1.2587 bmse001111 1 93 1 1.2303 bmse001111 1 94 1 1.2219 bmse001111 1 95 1 1.2055 bmse001111 1 96 1 1.1972 bmse001111 1 97 1 1.1781 bmse001111 1 98 1 1.1725 bmse001111 1 99 1 1.1697 bmse001111 1 100 1 1.1534 bmse001111 1 101 1 1.1449 bmse001111 1 102 1 1.1365 bmse001111 1 103 1 1.0659 bmse001111 1 104 1 0.9982 bmse001111 1 105 1 0.9882 bmse001111 1 106 1 0.9728 bmse001111 1 107 1 0.9491 bmse001111 1 108 1 0.9302 bmse001111 1 109 1 0.9164 bmse001111 1 110 1 0.9013 bmse001111 1 111 1 0.8807 bmse001111 1 112 1 0.8740 bmse001111 1 113 1 0.8681 bmse001111 1 114 1 0.8510 bmse001111 1 115 1 0.8443 bmse001111 1 116 1 0.8375 bmse001111 1 117 1 0.8220 bmse001111 1 118 1 0.8000 bmse001111 1 119 1 0.7918 bmse001111 1 120 1 0.7780 bmse001111 1 121 1 0.7566 bmse001111 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 bmse001111 _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 bmse001111 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 bmse001111 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 3 2 bmse001111 3 3 bmse001111 3 4 bmse001111 3 5 bmse001111 3 6 bmse001111 3 7 bmse001111 3 8 bmse001111 3 9 bmse001111 3 10 bmse001111 3 11 bmse001111 3 12 bmse001111 3 13 bmse001111 3 14 bmse001111 3 15 bmse001111 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 2.09 'relative height' bmse001111 3 2 1.56 'relative height' bmse001111 3 3 4.19 'relative height' bmse001111 3 4 3.60 'relative height' bmse001111 3 5 3.16 'relative height' bmse001111 3 6 5.42 'relative height' bmse001111 3 7 5.02 'relative height' bmse001111 3 8 3.29 'relative height' bmse001111 3 9 3.24 'relative height' bmse001111 3 10 5.02 'relative height' bmse001111 3 11 3.89 'relative height' bmse001111 3 12 4.99 'relative height' bmse001111 3 13 3.96 'relative height' bmse001111 3 14 3.01 'relative height' bmse001111 3 15 3.05 'relative height' bmse001111 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 1 150.8021 bmse001111 3 2 1 143.1139 bmse001111 3 3 1 120.1185 bmse001111 3 4 1 108.2739 bmse001111 3 5 1 44.9135 bmse001111 3 6 1 40.9813 bmse001111 3 7 1 40.9018 bmse001111 3 8 1 37.8233 bmse001111 3 9 1 33.1105 bmse001111 3 10 1 32.6780 bmse001111 3 11 1 27.1349 bmse001111 3 12 1 25.8924 bmse001111 3 13 1 20.8557 bmse001111 3 14 1 18.4147 bmse001111 3 15 1 15.6616 bmse001111 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 13 150.8021 1 13 1 1 1 BMET001111 C11 bmse001111 3 10 1 6 32.6780 1 6 1 1 1 BMET001111 C9 bmse001111 3 11 1 7 27.1349 1 7 1 1 1 BMET001111 C6 bmse001111 3 12 1 10 25.8924 1 10 1 1 1 BMET001111 C5 bmse001111 3 13 1 14 20.8557 1 14 1 1 1 BMET001111 C2 bmse001111 3 14 1 9 18.4147 1 9 1 1 1 BMET001111 C4 bmse001111 3 15 1 12 15.6616 1 12 1 1 1 BMET001111 C3 bmse001111 3 2 1 4 143.1139 1 4 1 1 1 BMET001111 C14 bmse001111 3 3 1 11 120.1185 1 11 1 1 1 BMET001111 C7 bmse001111 3 4 1 15 108.2739 1 15 1 1 1 BMET001111 C1 bmse001111 3 5 1 3 44.9135 1 3 1 1 1 BMET001111 C10 bmse001111 3 6 1 2 40.9813 1 2 1 1 1 BMET001111 C12 bmse001111 3 7 1 5 40.9018 1 5 1 1 1 BMET001111 C13 bmse001111 3 8 1 1 37.8233 1 1 1 1 1 BMET001111 C15 bmse001111 3 9 1 8 33.1105 1 8 1 1 1 BMET001111 C8 bmse001111 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 bmse001111 _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 bmse001111 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 bmse001111 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 4 2 bmse001111 4 3 bmse001111 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' bmse001111 4 2 10.48 'relative height' bmse001111 4 3 9.44 'relative height' bmse001111 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 1 120.1363 bmse001111 4 2 1 40.9993 bmse001111 4 3 1 40.9200 bmse001111 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 bmse001111 _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 bmse001111 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 bmse001111 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 5 2 bmse001111 5 3 bmse001111 5 4 bmse001111 5 5 bmse001111 5 6 bmse001111 5 7 bmse001111 5 8 bmse001111 5 9 bmse001111 5 10 bmse001111 5 11 bmse001111 5 12 bmse001111 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' bmse001111 5 2 14.54 'relative height' bmse001111 5 3 14.10 'relative height' bmse001111 5 4 0.25 'relative height' bmse001111 5 5 0.58 'relative height' bmse001111 5 6 0.66 'relative height' bmse001111 5 7 -19.12 'relative height' bmse001111 5 8 -19.56 'relative height' bmse001111 5 9 -11.32 'relative height' bmse001111 5 10 -17.31 'relative height' bmse001111 5 11 -19.03 'relative height' bmse001111 5 12 -19.24 'relative height' bmse001111 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 1 120.1185 bmse001111 5 2 1 40.9811 bmse001111 5 3 1 40.9050 bmse001111 5 4 1 20.8726 bmse001111 5 5 1 18.4357 bmse001111 5 6 1 15.6803 bmse001111 5 7 1 25.8932 bmse001111 5 8 1 108.2746 bmse001111 5 9 1 44.9201 bmse001111 5 10 1 33.1121 bmse001111 5 11 1 32.6785 bmse001111 5 12 1 27.1357 bmse001111 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 bmse001111 _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 bmse001111 6 2 H 1 'Full H' 13.3375 ppm bmse001111 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 bmse001111 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001111 6 2 bmse001111 6 3 bmse001111 6 4 bmse001111 6 5 bmse001111 6 6 bmse001111 6 7 bmse001111 6 8 bmse001111 6 9 bmse001111 6 10 bmse001111 6 11 bmse001111 6 12 bmse001111 6 13 bmse001111 6 14 bmse001111 6 15 bmse001111 6 16 bmse001111 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 78937.79 'absolute height' bmse001111 6 2 257644.65 'absolute height' bmse001111 6 3 81161.68 'absolute height' bmse001111 6 4 91518.71 'absolute height' bmse001111 6 5 86490.37 'absolute height' bmse001111 6 6 64499.80 'absolute height' bmse001111 6 7 52417.20 'absolute height' bmse001111 6 8 82909.82 'absolute height' bmse001111 6 9 90945.53 'absolute height' bmse001111 6 10 74932.31 'absolute height' bmse001111 6 11 155639.67 'absolute height' bmse001111 6 12 63144.74 'absolute height' bmse001111 6 13 50806.60 'absolute height' bmse001111 6 14 211323.53 'absolute height' bmse001111 6 15 206064.19 'absolute height' bmse001111 6 16 324308.51 'absolute height' bmse001111 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 1 120.1081 bmse001111 6 1 2 5.3347 bmse001111 6 2 1 108.0119 bmse001111 6 2 2 4.6778 bmse001111 6 3 1 44.8612 bmse001111 6 3 2 0.9807 bmse001111 6 4 1 44.8612 bmse001111 6 4 2 1.8748 bmse001111 6 5 1 40.9790 bmse001111 6 5 2 1.4169 bmse001111 6 6 1 40.9790 bmse001111 6 6 2 2.2390 bmse001111 6 7 1 32.9771 bmse001111 6 7 2 1.1954 bmse001111 6 8 1 32.9294 bmse001111 6 8 2 1.7759 bmse001111 6 9 1 32.5482 bmse001111 6 9 2 2.0855 bmse001111 6 10 1 32.5482 bmse001111 6 10 2 2.3091 bmse001111 6 11 1 27.1156 bmse001111 6 11 2 1.4147 bmse001111 6 12 1 25.8289 bmse001111 6 12 2 1.9436 bmse001111 6 13 1 25.8289 bmse001111 6 13 2 2.0296 bmse001111 6 14 1 20.7298 bmse001111 6 14 2 1.7157 bmse001111 6 15 1 18.3471 bmse001111 6 15 2 0.9589 bmse001111 6 16 1 15.4878 bmse001111 6 16 2 0.8729 bmse001111 6 stop_ save_