######################### # 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 bmse001175 _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 bmse001175 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 bmse001175 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 1 2 bmse001175 1 3 bmse001175 1 4 bmse001175 1 5 bmse001175 1 6 bmse001175 1 7 bmse001175 1 8 bmse001175 1 9 bmse001175 1 10 bmse001175 1 11 bmse001175 1 12 bmse001175 1 13 bmse001175 1 14 bmse001175 1 15 bmse001175 1 16 bmse001175 1 17 bmse001175 1 18 bmse001175 1 19 bmse001175 1 20 bmse001175 1 21 bmse001175 1 22 bmse001175 1 23 bmse001175 1 24 bmse001175 1 25 bmse001175 1 26 bmse001175 1 27 bmse001175 1 28 bmse001175 1 29 bmse001175 1 30 bmse001175 1 31 bmse001175 1 32 bmse001175 1 33 bmse001175 1 34 bmse001175 1 35 bmse001175 1 36 bmse001175 1 37 bmse001175 1 38 bmse001175 1 39 bmse001175 1 40 bmse001175 1 41 bmse001175 1 42 bmse001175 1 43 bmse001175 1 44 bmse001175 1 45 bmse001175 1 46 bmse001175 1 47 bmse001175 1 48 bmse001175 1 49 bmse001175 1 50 bmse001175 1 51 bmse001175 1 52 bmse001175 1 53 bmse001175 1 54 bmse001175 1 55 bmse001175 1 56 bmse001175 1 57 bmse001175 1 58 bmse001175 1 59 bmse001175 1 60 bmse001175 1 61 bmse001175 1 62 bmse001175 1 63 bmse001175 1 64 bmse001175 1 65 bmse001175 1 66 bmse001175 1 67 bmse001175 1 68 bmse001175 1 69 bmse001175 1 70 bmse001175 1 71 bmse001175 1 72 bmse001175 1 73 bmse001175 1 74 bmse001175 1 75 bmse001175 1 76 bmse001175 1 77 bmse001175 1 78 bmse001175 1 79 bmse001175 1 80 bmse001175 1 81 bmse001175 1 82 bmse001175 1 83 bmse001175 1 84 bmse001175 1 85 bmse001175 1 86 bmse001175 1 87 bmse001175 1 88 bmse001175 1 89 bmse001175 1 90 bmse001175 1 91 bmse001175 1 92 bmse001175 1 93 bmse001175 1 94 bmse001175 1 95 bmse001175 1 96 bmse001175 1 97 bmse001175 1 98 bmse001175 1 99 bmse001175 1 100 bmse001175 1 101 bmse001175 1 102 bmse001175 1 103 bmse001175 1 104 bmse001175 1 105 bmse001175 1 106 bmse001175 1 107 bmse001175 1 108 bmse001175 1 109 bmse001175 1 110 bmse001175 1 111 bmse001175 1 112 bmse001175 1 113 bmse001175 1 114 bmse001175 1 115 bmse001175 1 116 bmse001175 1 117 bmse001175 1 118 bmse001175 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 0.48 'relative height' bmse001175 1 2 0.56 'relative height' bmse001175 1 3 0.60 'relative height' bmse001175 1 4 0.47 'relative height' bmse001175 1 5 0.75 'relative height' bmse001175 1 6 0.90 'relative height' bmse001175 1 7 0.81 'relative height' bmse001175 1 8 0.68 'relative height' bmse001175 1 9 0.84 'relative height' bmse001175 1 10 0.97 'relative height' bmse001175 1 11 0.96 'relative height' bmse001175 1 12 0.78 'relative height' bmse001175 1 13 0.29 'relative height' bmse001175 1 14 0.92 'relative height' bmse001175 1 15 1.31 'relative height' bmse001175 1 16 0.89 'relative height' bmse001175 1 17 0.20 'relative height' bmse001175 1 18 0.29 'relative height' bmse001175 1 19 0.56 'relative height' bmse001175 1 20 0.43 'relative height' bmse001175 1 21 0.44 'relative height' bmse001175 1 22 0.61 'relative height' bmse001175 1 23 0.33 'relative height' bmse001175 1 24 0.31 'relative height' bmse001175 1 25 0.70 'relative height' bmse001175 1 26 0.42 'relative height' bmse001175 1 27 0.46 'relative height' bmse001175 1 28 0.65 'relative height' bmse001175 1 29 0.31 'relative height' bmse001175 1 30 2.21 'relative height' bmse001175 1 31 2.14 'relative height' bmse001175 1 32 0.14 'relative height' bmse001175 1 33 1.50 'relative height' bmse001175 1 34 2.89 'relative height' bmse001175 1 35 1.41 'relative height' bmse001175 1 36 1.58 'relative height' bmse001175 1 37 3.04 'relative height' bmse001175 1 38 1.67 'relative height' bmse001175 1 39 0.27 'relative height' bmse001175 1 40 0.13 'relative height' bmse001175 1 41 0.13 'relative height' bmse001175 1 42 0.40 'relative height' bmse001175 1 43 0.51 'relative height' bmse001175 1 44 0.48 'relative height' bmse001175 1 45 0.42 'relative height' bmse001175 1 46 0.46 'relative height' bmse001175 1 47 0.22 'relative height' bmse001175 1 48 0.16 'relative height' bmse001175 1 49 0.35 'relative height' bmse001175 1 50 0.58 'relative height' bmse001175 1 51 0.76 'relative height' bmse001175 1 52 0.85 'relative height' bmse001175 1 53 0.79 'relative height' bmse001175 1 54 0.62 'relative height' bmse001175 1 55 0.38 'relative height' bmse001175 1 56 0.37 'relative height' bmse001175 1 57 0.59 'relative height' bmse001175 1 58 0.68 'relative height' bmse001175 1 59 0.63 'relative height' bmse001175 1 60 0.46 'relative height' bmse001175 1 61 0.19 'relative height' bmse001175 1 62 0.13 'relative height' bmse001175 1 63 0.19 'relative height' bmse001175 1 64 0.21 'relative height' bmse001175 1 65 0.47 'relative height' bmse001175 1 66 15.00 'relative height' bmse001175 1 67 0.44 'relative height' bmse001175 1 68 0.34 'relative height' bmse001175 1 69 0.26 'relative height' bmse001175 1 70 0.18 'relative height' bmse001175 1 71 0.14 'relative height' bmse001175 1 72 0.13 'relative height' bmse001175 1 73 0.13 'relative height' bmse001175 1 74 0.13 'relative height' bmse001175 1 75 0.13 'relative height' bmse001175 1 76 0.14 'relative height' bmse001175 1 77 0.16 'relative height' bmse001175 1 78 0.18 'relative height' bmse001175 1 79 0.18 'relative height' bmse001175 1 80 0.18 'relative height' bmse001175 1 81 0.16 'relative height' bmse001175 1 82 0.15 'relative height' bmse001175 1 83 0.14 'relative height' bmse001175 1 84 0.14 'relative height' bmse001175 1 85 0.15 'relative height' bmse001175 1 86 0.32 'relative height' bmse001175 1 87 0.33 'relative height' bmse001175 1 88 0.33 'relative height' bmse001175 1 89 0.60 'relative height' bmse001175 1 90 0.75 'relative height' bmse001175 1 91 0.76 'relative height' bmse001175 1 92 0.96 'relative height' bmse001175 1 93 0.65 'relative height' bmse001175 1 94 0.48 'relative height' bmse001175 1 95 0.44 'relative height' bmse001175 1 96 0.42 'relative height' bmse001175 1 97 0.63 'relative height' bmse001175 1 98 0.67 'relative height' bmse001175 1 99 0.89 'relative height' bmse001175 1 100 1.22 'relative height' bmse001175 1 101 1.42 'relative height' bmse001175 1 102 1.06 'relative height' bmse001175 1 103 0.57 'relative height' bmse001175 1 104 0.50 'relative height' bmse001175 1 105 1.14 'relative height' bmse001175 1 106 1.37 'relative height' bmse001175 1 107 0.93 'relative height' bmse001175 1 108 0.30 'relative height' bmse001175 1 109 0.09 'relative height' bmse001175 1 110 0.25 'relative height' bmse001175 1 111 0.69 'relative height' bmse001175 1 112 0.74 'relative height' bmse001175 1 113 0.75 'relative height' bmse001175 1 114 0.22 'relative height' bmse001175 1 115 0.46 'relative height' bmse001175 1 116 5.28 'relative height' bmse001175 1 117 4.90 'relative height' bmse001175 1 118 0.12 'relative height' bmse001175 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 4.6734 bmse001175 1 2 1 4.6622 bmse001175 1 3 1 4.6571 bmse001175 1 4 1 4.6458 bmse001175 1 5 1 4.4394 bmse001175 1 6 1 4.4273 bmse001175 1 7 1 4.4228 bmse001175 1 8 1 4.4109 bmse001175 1 9 1 4.1479 bmse001175 1 10 1 4.1379 bmse001175 1 11 1 4.1322 bmse001175 1 12 1 4.1218 bmse001175 1 13 1 4.0331 bmse001175 1 14 1 4.0203 bmse001175 1 15 1 4.0079 bmse001175 1 16 1 3.9953 bmse001175 1 17 1 3.9825 bmse001175 1 18 1 3.9125 bmse001175 1 19 1 3.8998 bmse001175 1 20 1 3.8923 bmse001175 1 21 1 3.8864 bmse001175 1 22 1 3.8797 bmse001175 1 23 1 3.8662 bmse001175 1 24 1 3.7042 bmse001175 1 25 1 3.6904 bmse001175 1 26 1 3.6843 bmse001175 1 27 1 3.6763 bmse001175 1 28 1 3.6704 bmse001175 1 29 1 3.6560 bmse001175 1 30 1 3.5766 bmse001175 1 31 1 3.5648 bmse001175 1 32 1 3.2309 bmse001175 1 33 1 3.2161 bmse001175 1 34 1 3.2021 bmse001175 1 35 1 3.1883 bmse001175 1 36 1 3.0204 bmse001175 1 37 1 3.0054 bmse001175 1 38 1 2.9904 bmse001175 1 39 1 2.9699 bmse001175 1 40 1 2.9547 bmse001175 1 41 1 2.3491 bmse001175 1 42 1 2.3365 bmse001175 1 43 1 2.3201 bmse001175 1 44 1 2.3119 bmse001175 1 45 1 2.3073 bmse001175 1 46 1 2.2955 bmse001175 1 47 1 2.2815 bmse001175 1 48 1 2.0947 bmse001175 1 49 1 2.0820 bmse001175 1 50 1 2.0691 bmse001175 1 51 1 2.0564 bmse001175 1 52 1 2.0429 bmse001175 1 53 1 2.0287 bmse001175 1 54 1 2.0149 bmse001175 1 55 1 2.0031 bmse001175 1 56 1 1.9856 bmse001175 1 57 1 1.9728 bmse001175 1 58 1 1.9603 bmse001175 1 59 1 1.9473 bmse001175 1 60 1 1.9348 bmse001175 1 61 1 1.9207 bmse001175 1 62 1 1.9167 bmse001175 1 63 1 1.9147 bmse001175 1 64 1 1.9137 bmse001175 1 65 1 1.9107 bmse001175 1 66 1 1.9058 bmse001175 1 67 1 1.9007 bmse001175 1 68 1 1.8997 bmse001175 1 69 1 1.8987 bmse001175 1 70 1 1.8977 bmse001175 1 71 1 1.8967 bmse001175 1 72 1 1.8957 bmse001175 1 73 1 1.8947 bmse001175 1 74 1 1.8937 bmse001175 1 75 1 1.8927 bmse001175 1 76 1 1.8917 bmse001175 1 77 1 1.8907 bmse001175 1 78 1 1.8898 bmse001175 1 79 1 1.8888 bmse001175 1 80 1 1.8879 bmse001175 1 81 1 1.8869 bmse001175 1 82 1 1.8859 bmse001175 1 83 1 1.8849 bmse001175 1 84 1 1.8839 bmse001175 1 85 1 1.8829 bmse001175 1 86 1 1.8780 bmse001175 1 87 1 1.8771 bmse001175 1 88 1 1.8761 bmse001175 1 89 1 1.8624 bmse001175 1 90 1 1.8508 bmse001175 1 91 1 1.8458 bmse001175 1 92 1 1.8352 bmse001175 1 93 1 1.8257 bmse001175 1 94 1 1.8188 bmse001175 1 95 1 1.8089 bmse001175 1 96 1 1.7897 bmse001175 1 97 1 1.7770 bmse001175 1 98 1 1.7593 bmse001175 1 99 1 1.7433 bmse001175 1 100 1 1.7281 bmse001175 1 101 1 1.7131 bmse001175 1 102 1 1.6995 bmse001175 1 103 1 1.6849 bmse001175 1 104 1 1.6596 bmse001175 1 105 1 1.6452 bmse001175 1 106 1 1.6297 bmse001175 1 107 1 1.6152 bmse001175 1 108 1 1.6004 bmse001175 1 109 1 1.5537 bmse001175 1 110 1 1.5383 bmse001175 1 111 1 1.5125 bmse001175 1 112 1 1.5036 bmse001175 1 113 1 1.4979 bmse001175 1 114 1 1.4678 bmse001175 1 115 1 1.2580 bmse001175 1 116 1 1.2452 bmse001175 1 117 1 1.2323 bmse001175 1 118 1 1.2051 bmse001175 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 bmse001175 _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 bmse001175 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 bmse001175 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 3 2 bmse001175 3 3 bmse001175 3 4 bmse001175 3 5 bmse001175 3 6 bmse001175 3 7 bmse001175 3 8 bmse001175 3 9 bmse001175 3 10 bmse001175 3 11 bmse001175 3 12 bmse001175 3 13 bmse001175 3 14 bmse001175 3 15 bmse001175 3 16 bmse001175 3 17 bmse001175 3 18 bmse001175 3 19 bmse001175 3 20 bmse001175 3 21 bmse001175 3 22 bmse001175 3 23 bmse001175 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 6.03 'relative height' bmse001175 3 2 7.87 'relative height' bmse001175 3 3 10.47 'relative height' bmse001175 3 4 4.40 'relative height' bmse001175 3 5 6.02 'relative height' bmse001175 3 6 6.10 'relative height' bmse001175 3 7 8.86 'relative height' bmse001175 3 8 7.55 'relative height' bmse001175 3 9 8.73 'relative height' bmse001175 3 10 8.95 'relative height' bmse001175 3 11 6.58 'relative height' bmse001175 3 12 5.52 'relative height' bmse001175 3 13 7.90 'relative height' bmse001175 3 14 14.94 'relative height' bmse001175 3 15 5.86 'relative height' bmse001175 3 16 8.54 'relative height' bmse001175 3 17 6.90 'relative height' bmse001175 3 18 9.72 'relative height' bmse001175 3 19 9.81 'relative height' bmse001175 3 20 9.69 'relative height' bmse001175 3 21 9.11 'relative height' bmse001175 3 22 8.90 'relative height' bmse001175 3 23 15.00 'relative height' bmse001175 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 1 184.2041 bmse001175 3 2 1 181.1832 bmse001175 3 3 1 175.9727 bmse001175 3 4 1 174.5496 bmse001175 3 5 1 174.5344 bmse001175 3 6 1 159.4238 bmse001175 3 7 1 70.4424 bmse001175 3 8 1 63.3755 bmse001175 3 9 1 61.9649 bmse001175 3 10 1 57.5092 bmse001175 3 11 1 54.3337 bmse001175 3 12 1 50.8230 bmse001175 3 13 1 43.3565 bmse001175 3 14 1 41.8267 bmse001175 3 15 1 32.5801 bmse001175 3 16 1 32.0488 bmse001175 3 17 1 31.4286 bmse001175 3 18 1 29.1544 bmse001175 3 19 1 27.3958 bmse001175 3 20 1 27.2148 bmse001175 3 21 1 26.0002 bmse001175 3 22 1 24.5477 bmse001175 3 23 1 21.4047 bmse001175 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 10 1 24 57.5092 1 10 1 1 1 BMET001175 C14 bmse001175 3 11 1 20 54.3337 1 6 1 1 1 BMET001175 C13 bmse001175 3 12 1 18 50.8230 1 4 1 1 1 BMET001175 C11 bmse001175 3 13 1 33 43.3565 1 19 1 1 1 BMET001175 C10 bmse001175 3 14 1 30 41.8267 1 16 1 1 1 BMET001175 C9 bmse001175 3 15 1 22 32.5801 1 8 1 1 1 BMET001175 C6 bmse001175 3 16 1 16 32.0488 1 2 1 1 1 BMET001175 C8 bmse001175 3 17 1 26 31.4286 1 12 1 1 1 BMET001175 C7 bmse001175 3 18 1 25 29.1544 1 11 1 1 1 BMET001175 C3 bmse001175 3 19 1 17 27.3958 1 3 1 1 1 BMET001175 C5 bmse001175 3 2 1 31 181.1832 1 17 1 1 1 BMET001175 C20 bmse001175 3 20 1 29 27.2148 1 15 1 1 1 BMET001175 C4 bmse001175 3 22 1 23 24.5477 1 9 1 1 1 BMET001175 C2 bmse001175 3 23 1 34 21.4047 1 20 1 1 1 BMET001175 C1 bmse001175 3 3 1 21 175.9727 1 7 1 1 1 BMET001175 C17 bmse001175 3 4 1 19 174.5496 1 5 1 1 1 BMET001175 C19 bmse001175 3 5 1 27 174.5344 1 13 1 1 1 BMET001175 C18 bmse001175 3 6 1 35 159.4238 1 21 1 1 1 BMET001175 C21 bmse001175 3 7 1 32 70.4424 1 18 1 1 1 BMET001175 C12 bmse001175 3 8 1 15 63.3755 1 1 1 1 1 BMET001175 C15 bmse001175 3 9 1 28 61.9649 1 14 1 1 1 BMET001175 C16 bmse001175 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 bmse001175 _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 bmse001175 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 bmse001175 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 4 2 bmse001175 4 3 bmse001175 4 4 bmse001175 4 5 bmse001175 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 12.00 'relative height' bmse001175 4 2 13.65 'relative height' bmse001175 4 3 12.34 'relative height' bmse001175 4 4 15.00 'relative height' bmse001175 4 5 10.35 'relative height' bmse001175 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 70.4417 bmse001175 4 2 1 63.3782 bmse001175 4 3 1 61.9668 bmse001175 4 4 1 57.5171 bmse001175 4 5 1 54.3418 bmse001175 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 bmse001175 _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 bmse001175 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 bmse001175 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 5 2 bmse001175 5 3 bmse001175 5 4 bmse001175 5 5 bmse001175 5 6 bmse001175 5 7 bmse001175 5 8 bmse001175 5 9 bmse001175 5 10 bmse001175 5 11 bmse001175 5 12 bmse001175 5 13 bmse001175 5 14 bmse001175 5 15 bmse001175 5 16 bmse001175 5 17 bmse001175 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 7.42 'relative height' bmse001175 5 2 7.81 'relative height' bmse001175 5 3 6.97 'relative height' bmse001175 5 4 8.97 'relative height' bmse001175 5 5 5.66 'relative height' bmse001175 5 6 -5.57 'relative height' bmse001175 5 7 -8.62 'relative height' bmse001175 5 8 -15.00 'relative height' bmse001175 5 9 -5.16 'relative height' bmse001175 5 10 -7.53 'relative height' bmse001175 5 11 -5.71 'relative height' bmse001175 5 12 -10.94 'relative height' bmse001175 5 13 -8.66 'relative height' bmse001175 5 14 -6.24 'relative height' bmse001175 5 15 12.15 'relative height' bmse001175 5 16 -6.53 'relative height' bmse001175 5 17 8.00 'relative height' bmse001175 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 70.4387 bmse001175 5 2 1 63.3767 bmse001175 5 3 1 61.9645 bmse001175 5 4 1 57.5160 bmse001175 5 5 1 54.3397 bmse001175 5 6 1 50.8267 bmse001175 5 7 1 43.3583 bmse001175 5 8 1 41.8273 bmse001175 5 9 1 32.5814 bmse001175 5 10 1 32.0511 bmse001175 5 11 1 31.4287 bmse001175 5 12 1 29.1591 bmse001175 5 13 1 27.4024 bmse001175 5 14 1 27.2203 bmse001175 5 15 1 26.0015 bmse001175 5 16 1 24.5496 bmse001175 5 17 1 21.4098 bmse001175 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 bmse001175 _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 bmse001175 6 2 H 1 'Full H' 13.3375 ppm bmse001175 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 bmse001175 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001175 6 2 bmse001175 6 3 bmse001175 6 4 bmse001175 6 5 bmse001175 6 6 bmse001175 6 7 bmse001175 6 8 bmse001175 6 9 bmse001175 6 10 bmse001175 6 11 bmse001175 6 12 bmse001175 6 13 bmse001175 6 14 bmse001175 6 15 bmse001175 6 16 bmse001175 6 17 bmse001175 6 18 bmse001175 6 19 bmse001175 6 20 bmse001175 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 293964.74 'absolute height' bmse001175 6 2 275158.95 'absolute height' bmse001175 6 3 343373.73 'absolute height' bmse001175 6 4 311936.38 'absolute height' bmse001175 6 5 284317.42 'absolute height' bmse001175 6 6 213938.05 'absolute height' bmse001175 6 7 226214.77 'absolute height' bmse001175 6 8 510297.27 'absolute height' bmse001175 6 9 491302.99 'absolute height' bmse001175 6 10 146328.25 'absolute height' bmse001175 6 11 133450.91 'absolute height' bmse001175 6 12 122877.52 'absolute height' bmse001175 6 13 150937.07 'absolute height' bmse001175 6 14 129284.67 'absolute height' bmse001175 6 15 134552.24 'absolute height' bmse001175 6 16 251722.73 'absolute height' bmse001175 6 17 277717.07 'absolute height' bmse001175 6 18 207161.50 'absolute height' bmse001175 6 19 743898.07 'absolute height' bmse001175 6 20 256971.15 'absolute height' bmse001175 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 70.5757 bmse001175 6 1 2 4.0068 bmse001175 6 2 1 63.4948 bmse001175 6 2 2 4.4237 bmse001175 6 3 1 62.0196 bmse001175 6 3 2 3.5731 bmse001175 6 4 1 57.7025 bmse001175 6 4 2 4.1345 bmse001175 6 5 1 54.4235 bmse001175 6 5 2 4.6610 bmse001175 6 6 1 50.9665 bmse001175 6 6 2 3.6802 bmse001175 6 7 1 50.9665 bmse001175 6 7 2 3.8867 bmse001175 6 8 1 43.5598 bmse001175 6 8 2 3.2033 bmse001175 6 9 1 41.9813 bmse001175 6 9 2 3.0040 bmse001175 6 10 1 32.6885 bmse001175 6 10 2 1.7791 bmse001175 6 11 1 32.6885 bmse001175 6 11 2 1.8513 bmse001175 6 12 1 32.0162 bmse001175 6 12 2 1.9556 bmse001175 6 13 1 32.0722 bmse001175 6 13 2 2.3115 bmse001175 6 14 1 31.4280 bmse001175 6 14 2 1.7256 bmse001175 6 15 1 31.4840 bmse001175 6 15 2 1.8433 bmse001175 6 16 1 29.2712 bmse001175 6 16 2 1.7068 bmse001175 6 17 1 27.2264 bmse001175 6 17 2 1.6346 bmse001175 6 18 1 27.3944 bmse001175 6 18 2 2.0439 bmse001175 6 19 1 21.4842 bmse001175 6 19 2 1.2413 bmse001175 6 20 1 24.6767 bmse001175 6 20 2 1.5039 bmse001175 6 stop_ save_