######################### # 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 bmse001146 _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 bmse001146 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 bmse001146 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 1 2 bmse001146 1 3 bmse001146 1 4 bmse001146 1 5 bmse001146 1 6 bmse001146 1 7 bmse001146 1 8 bmse001146 1 9 bmse001146 1 10 bmse001146 1 11 bmse001146 1 12 bmse001146 1 13 bmse001146 1 14 bmse001146 1 15 bmse001146 1 16 bmse001146 1 17 bmse001146 1 18 bmse001146 1 19 bmse001146 1 20 bmse001146 1 21 bmse001146 1 22 bmse001146 1 23 bmse001146 1 24 bmse001146 1 25 bmse001146 1 26 bmse001146 1 27 bmse001146 1 28 bmse001146 1 29 bmse001146 1 30 bmse001146 1 31 bmse001146 1 32 bmse001146 1 33 bmse001146 1 34 bmse001146 1 35 bmse001146 1 36 bmse001146 1 37 bmse001146 1 38 bmse001146 1 39 bmse001146 1 40 bmse001146 1 41 bmse001146 1 42 bmse001146 1 43 bmse001146 1 44 bmse001146 1 45 bmse001146 1 46 bmse001146 1 47 bmse001146 1 48 bmse001146 1 49 bmse001146 1 50 bmse001146 1 51 bmse001146 1 52 bmse001146 1 53 bmse001146 1 54 bmse001146 1 55 bmse001146 1 56 bmse001146 1 57 bmse001146 1 58 bmse001146 1 59 bmse001146 1 60 bmse001146 1 61 bmse001146 1 62 bmse001146 1 63 bmse001146 1 64 bmse001146 1 65 bmse001146 1 66 bmse001146 1 67 bmse001146 1 68 bmse001146 1 69 bmse001146 1 70 bmse001146 1 71 bmse001146 1 72 bmse001146 1 73 bmse001146 1 74 bmse001146 1 75 bmse001146 1 76 bmse001146 1 77 bmse001146 1 78 bmse001146 1 79 bmse001146 1 80 bmse001146 1 81 bmse001146 1 82 bmse001146 1 83 bmse001146 1 84 bmse001146 1 85 bmse001146 1 86 bmse001146 1 87 bmse001146 1 88 bmse001146 1 89 bmse001146 1 90 bmse001146 1 91 bmse001146 1 92 bmse001146 1 93 bmse001146 1 94 bmse001146 1 95 bmse001146 1 96 bmse001146 1 97 bmse001146 1 98 bmse001146 1 99 bmse001146 1 100 bmse001146 1 101 bmse001146 1 102 bmse001146 1 103 bmse001146 1 104 bmse001146 1 105 bmse001146 1 106 bmse001146 1 107 bmse001146 1 108 bmse001146 1 109 bmse001146 1 110 bmse001146 1 111 bmse001146 1 112 bmse001146 1 113 bmse001146 1 114 bmse001146 1 115 bmse001146 1 116 bmse001146 1 117 bmse001146 1 118 bmse001146 1 119 bmse001146 1 120 bmse001146 1 121 bmse001146 1 122 bmse001146 1 123 bmse001146 1 124 bmse001146 1 125 bmse001146 1 126 bmse001146 1 127 bmse001146 1 128 bmse001146 1 129 bmse001146 1 130 bmse001146 1 131 bmse001146 1 132 bmse001146 1 133 bmse001146 1 134 bmse001146 1 135 bmse001146 1 136 bmse001146 1 137 bmse001146 1 138 bmse001146 1 139 bmse001146 1 140 bmse001146 1 141 bmse001146 1 142 bmse001146 1 143 bmse001146 1 144 bmse001146 1 145 bmse001146 1 146 bmse001146 1 147 bmse001146 1 148 bmse001146 1 149 bmse001146 1 150 bmse001146 1 151 bmse001146 1 152 bmse001146 1 153 bmse001146 1 154 bmse001146 1 155 bmse001146 1 156 bmse001146 1 157 bmse001146 1 158 bmse001146 1 159 bmse001146 1 160 bmse001146 1 161 bmse001146 1 162 bmse001146 1 163 bmse001146 1 164 bmse001146 1 165 bmse001146 1 166 bmse001146 1 167 bmse001146 1 168 bmse001146 1 169 bmse001146 1 170 bmse001146 1 171 bmse001146 1 172 bmse001146 1 173 bmse001146 1 174 bmse001146 1 175 bmse001146 1 176 bmse001146 1 177 bmse001146 1 178 bmse001146 1 179 bmse001146 1 180 bmse001146 1 181 bmse001146 1 182 bmse001146 1 183 bmse001146 1 184 bmse001146 1 185 bmse001146 1 186 bmse001146 1 187 bmse001146 1 188 bmse001146 1 189 bmse001146 1 190 bmse001146 1 191 bmse001146 1 192 bmse001146 1 193 bmse001146 1 194 bmse001146 1 195 bmse001146 1 196 bmse001146 1 197 bmse001146 1 198 bmse001146 1 199 bmse001146 1 200 bmse001146 1 201 bmse001146 1 202 bmse001146 1 203 bmse001146 1 204 bmse001146 1 205 bmse001146 1 206 bmse001146 1 207 bmse001146 1 208 bmse001146 1 209 bmse001146 1 210 bmse001146 1 211 bmse001146 1 212 bmse001146 1 213 bmse001146 1 214 bmse001146 1 215 bmse001146 1 216 bmse001146 1 217 bmse001146 1 218 bmse001146 1 219 bmse001146 1 220 bmse001146 1 221 bmse001146 1 222 bmse001146 1 223 bmse001146 1 224 bmse001146 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 19.74 'relative height' bmse001146 1 2 17.76 'relative height' bmse001146 1 3 19.92 'relative height' bmse001146 1 4 29.53 'relative height' bmse001146 1 5 24.78 'relative height' bmse001146 1 6 27.07 'relative height' bmse001146 1 7 31.04 'relative height' bmse001146 1 8 17.22 'relative height' bmse001146 1 9 56.15 'relative height' bmse001146 1 10 8624.72 'relative height' bmse001146 1 11 52.52 'relative height' bmse001146 1 12 32.65 'relative height' bmse001146 1 13 34.21 'relative height' bmse001146 1 14 42.05 'relative height' bmse001146 1 15 61.25 'relative height' bmse001146 1 16 72.62 'relative height' bmse001146 1 17 63.13 'relative height' bmse001146 1 18 40.38 'relative height' bmse001146 1 19 31.33 'relative height' bmse001146 1 20 26.15 'relative height' bmse001146 1 21 114.37 'relative height' bmse001146 1 22 106.25 'relative height' bmse001146 1 23 55.74 'relative height' bmse001146 1 24 95.67 'relative height' bmse001146 1 25 97.82 'relative height' bmse001146 1 26 120.58 'relative height' bmse001146 1 27 106.55 'relative height' bmse001146 1 28 92.70 'relative height' bmse001146 1 29 96.51 'relative height' bmse001146 1 30 345.91 'relative height' bmse001146 1 31 403.70 'relative height' bmse001146 1 32 434.90 'relative height' bmse001146 1 33 381.32 'relative height' bmse001146 1 34 384.59 'relative height' bmse001146 1 35 367.09 'relative height' bmse001146 1 36 419.23 'relative height' bmse001146 1 37 360.46 'relative height' bmse001146 1 38 370.14 'relative height' bmse001146 1 39 357.07 'relative height' bmse001146 1 40 370.13 'relative height' bmse001146 1 41 1003.70 'relative height' bmse001146 1 42 1341.08 'relative height' bmse001146 1 43 2383.89 'relative height' bmse001146 1 44 2718.39 'relative height' bmse001146 1 45 4552.56 'relative height' bmse001146 1 46 4100.63 'relative height' bmse001146 1 47 3575.64 'relative height' bmse001146 1 48 5828.38 'relative height' bmse001146 1 49 8204.11 'relative height' bmse001146 1 50 9357.95 'relative height' bmse001146 1 51 14980.62 'relative height' bmse001146 1 52 11552.87 'relative height' bmse001146 1 53 18195.93 'relative height' bmse001146 1 54 18986.83 'relative height' bmse001146 1 55 19510.18 'relative height' bmse001146 1 56 12791.53 'relative height' bmse001146 1 57 13287.86 'relative height' bmse001146 1 58 5400.34 'relative height' bmse001146 1 59 2573.28 'relative height' bmse001146 1 60 2862.48 'relative height' bmse001146 1 61 2912.25 'relative height' bmse001146 1 62 1687.77 'relative height' bmse001146 1 63 1164.60 'relative height' bmse001146 1 64 2095.58 'relative height' bmse001146 1 65 2989.22 'relative height' bmse001146 1 66 1907.75 'relative height' bmse001146 1 67 1268.08 'relative height' bmse001146 1 68 1344.00 'relative height' bmse001146 1 69 1721.20 'relative height' bmse001146 1 70 1625.80 'relative height' bmse001146 1 71 1905.77 'relative height' bmse001146 1 72 1188.82 'relative height' bmse001146 1 73 760.69 'relative height' bmse001146 1 74 1075.68 'relative height' bmse001146 1 75 687.55 'relative height' bmse001146 1 76 149.54 'relative height' bmse001146 1 77 143.59 'relative height' bmse001146 1 78 126.28 'relative height' bmse001146 1 79 124.96 'relative height' bmse001146 1 80 83.74 'relative height' bmse001146 1 81 -35.82 'relative height' bmse001146 1 82 -25.53 'relative height' bmse001146 1 83 25.00 'relative height' bmse001146 1 84 23.74 'relative height' bmse001146 1 85 30.57 'relative height' bmse001146 1 86 36.43 'relative height' bmse001146 1 87 47.02 'relative height' bmse001146 1 88 57.67 'relative height' bmse001146 1 89 73.87 'relative height' bmse001146 1 90 56.25 'relative height' bmse001146 1 91 46.86 'relative height' bmse001146 1 92 54.24 'relative height' bmse001146 1 93 57.96 'relative height' bmse001146 1 94 35.04 'relative height' bmse001146 1 95 33.35 'relative height' bmse001146 1 96 -25.20 'relative height' bmse001146 1 97 -44.59 'relative height' bmse001146 1 98 -44.23 'relative height' bmse001146 1 99 -39.77 'relative height' bmse001146 1 100 -17.20 'relative height' bmse001146 1 101 89.59 'relative height' bmse001146 1 102 243.31 'relative height' bmse001146 1 103 332.29 'relative height' bmse001146 1 104 388.19 'relative height' bmse001146 1 105 319.66 'relative height' bmse001146 1 106 219.50 'relative height' bmse001146 1 107 231.95 'relative height' bmse001146 1 108 144.36 'relative height' bmse001146 1 109 677.47 'relative height' bmse001146 1 110 9787.83 'relative height' bmse001146 1 111 14789.49 'relative height' bmse001146 1 112 15011.82 'relative height' bmse001146 1 113 9853.76 'relative height' bmse001146 1 114 9183.50 'relative height' bmse001146 1 115 8813.99 'relative height' bmse001146 1 116 9447.00 'relative height' bmse001146 1 117 15324.23 'relative height' bmse001146 1 118 8005.39 'relative height' bmse001146 1 119 8627.82 'relative height' bmse001146 1 120 207.36 'relative height' bmse001146 1 121 146.05 'relative height' bmse001146 1 122 75.40 'relative height' bmse001146 1 123 69.50 'relative height' bmse001146 1 124 55.88 'relative height' bmse001146 1 125 50.52 'relative height' bmse001146 1 126 132.88 'relative height' bmse001146 1 127 205.93 'relative height' bmse001146 1 128 243.43 'relative height' bmse001146 1 129 260.83 'relative height' bmse001146 1 130 341.41 'relative height' bmse001146 1 131 461.46 'relative height' bmse001146 1 132 499.53 'relative height' bmse001146 1 133 463.04 'relative height' bmse001146 1 134 11751.13 'relative height' bmse001146 1 135 20358.87 'relative height' bmse001146 1 136 13268.12 'relative height' bmse001146 1 137 423.02 'relative height' bmse001146 1 138 330.50 'relative height' bmse001146 1 139 389.86 'relative height' bmse001146 1 140 444.23 'relative height' bmse001146 1 141 442.80 'relative height' bmse001146 1 142 290.24 'relative height' bmse001146 1 143 232.36 'relative height' bmse001146 1 144 215.71 'relative height' bmse001146 1 145 3323.58 'relative height' bmse001146 1 146 9599.12 'relative height' bmse001146 1 147 10334.83 'relative height' bmse001146 1 148 4956.11 'relative height' bmse001146 1 149 2090.46 'relative height' bmse001146 1 150 4552.79 'relative height' bmse001146 1 151 4457.46 'relative height' bmse001146 1 152 6525.49 'relative height' bmse001146 1 153 4615.51 'relative height' bmse001146 1 154 1528.87 'relative height' bmse001146 1 155 1508.80 'relative height' bmse001146 1 156 300.12 'relative height' bmse001146 1 157 253.56 'relative height' bmse001146 1 158 215.69 'relative height' bmse001146 1 159 231.13 'relative height' bmse001146 1 160 218.89 'relative height' bmse001146 1 161 153.99 'relative height' bmse001146 1 162 144.34 'relative height' bmse001146 1 163 183.67 'relative height' bmse001146 1 164 187.12 'relative height' bmse001146 1 165 160.18 'relative height' bmse001146 1 166 140.32 'relative height' bmse001146 1 167 136.68 'relative height' bmse001146 1 168 3165.60 'relative height' bmse001146 1 169 9613.15 'relative height' bmse001146 1 170 13469.32 'relative height' bmse001146 1 171 9176.01 'relative height' bmse001146 1 172 3227.08 'relative height' bmse001146 1 173 360.99 'relative height' bmse001146 1 174 353.41 'relative height' bmse001146 1 175 388.50 'relative height' bmse001146 1 176 439.74 'relative height' bmse001146 1 177 488.47 'relative height' bmse001146 1 178 440.09 'relative height' bmse001146 1 179 371.85 'relative height' bmse001146 1 180 296.15 'relative height' bmse001146 1 181 185.99 'relative height' bmse001146 1 182 120.48 'relative height' bmse001146 1 183 126.17 'relative height' bmse001146 1 184 98.51 'relative height' bmse001146 1 185 88.06 'relative height' bmse001146 1 186 109.58 'relative height' bmse001146 1 187 96.16 'relative height' bmse001146 1 188 253.57 'relative height' bmse001146 1 189 230.82 'relative height' bmse001146 1 190 367.51 'relative height' bmse001146 1 191 233.53 'relative height' bmse001146 1 192 1404.73 'relative height' bmse001146 1 193 84.27 'relative height' bmse001146 1 194 73.73 'relative height' bmse001146 1 195 85.73 'relative height' bmse001146 1 196 65.32 'relative height' bmse001146 1 197 64.94 'relative height' bmse001146 1 198 129.81 'relative height' bmse001146 1 199 218.81 'relative height' bmse001146 1 200 135.52 'relative height' bmse001146 1 201 323.18 'relative height' bmse001146 1 202 613.85 'relative height' bmse001146 1 203 351.10 'relative height' bmse001146 1 204 275.12 'relative height' bmse001146 1 205 698.26 'relative height' bmse001146 1 206 15208.25 'relative height' bmse001146 1 207 1691.31 'relative height' bmse001146 1 208 29655.02 'relative height' bmse001146 1 209 14741.01 'relative height' bmse001146 1 210 703.04 'relative height' bmse001146 1 211 462.50 'relative height' bmse001146 1 212 339.01 'relative height' bmse001146 1 213 439.48 'relative height' bmse001146 1 214 552.71 'relative height' bmse001146 1 215 352.59 'relative height' bmse001146 1 216 362.52 'relative height' bmse001146 1 217 484.46 'relative height' bmse001146 1 218 589.69 'relative height' bmse001146 1 219 619.02 'relative height' bmse001146 1 220 709.68 'relative height' bmse001146 1 221 688.99 'relative height' bmse001146 1 222 369.38 'relative height' bmse001146 1 223 82.60 'relative height' bmse001146 1 224 -18.33 'relative height' bmse001146 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 9.8506 bmse001146 1 2 1 9.8217 bmse001146 1 3 1 9.6487 bmse001146 1 4 1 9.6207 bmse001146 1 5 1 9.6101 bmse001146 1 6 1 9.5307 bmse001146 1 7 1 8.0595 bmse001146 1 8 1 8.0000 bmse001146 1 9 1 7.4904 bmse001146 1 10 1 7.2837 bmse001146 1 11 1 7.0719 bmse001146 1 12 1 6.6451 bmse001146 1 13 1 6.6341 bmse001146 1 14 1 6.6246 bmse001146 1 15 1 6.5923 bmse001146 1 16 1 6.5694 bmse001146 1 17 1 6.5466 bmse001146 1 18 1 6.5255 bmse001146 1 19 1 6.3067 bmse001146 1 20 1 6.1996 bmse001146 1 21 1 6.0279 bmse001146 1 22 1 6.0068 bmse001146 1 23 1 5.9662 bmse001146 1 24 1 5.7598 bmse001146 1 25 1 5.7390 bmse001146 1 26 1 5.7284 bmse001146 1 27 1 5.7183 bmse001146 1 28 1 5.7079 bmse001146 1 29 1 5.6957 bmse001146 1 30 1 5.5520 bmse001146 1 31 1 5.5371 bmse001146 1 32 1 5.5342 bmse001146 1 33 1 5.5263 bmse001146 1 34 1 5.5228 bmse001146 1 35 1 5.5064 bmse001146 1 36 1 5.4938 bmse001146 1 37 1 5.4825 bmse001146 1 38 1 5.4799 bmse001146 1 39 1 5.4763 bmse001146 1 40 1 5.4725 bmse001146 1 41 1 5.4593 bmse001146 1 42 1 5.4569 bmse001146 1 43 1 5.4455 bmse001146 1 44 1 5.4430 bmse001146 1 45 1 5.4353 bmse001146 1 46 1 5.4319 bmse001146 1 47 1 5.4284 bmse001146 1 48 1 5.4240 bmse001146 1 49 1 5.4214 bmse001146 1 50 1 5.4138 bmse001146 1 51 1 5.4100 bmse001146 1 52 1 5.4072 bmse001146 1 53 1 5.4027 bmse001146 1 54 1 5.4011 bmse001146 1 55 1 5.3954 bmse001146 1 56 1 5.3919 bmse001146 1 57 1 5.3883 bmse001146 1 58 1 5.3768 bmse001146 1 59 1 5.3666 bmse001146 1 60 1 5.3626 bmse001146 1 61 1 5.3600 bmse001146 1 62 1 5.3571 bmse001146 1 63 1 5.3524 bmse001146 1 64 1 5.3484 bmse001146 1 65 1 5.3456 bmse001146 1 66 1 5.3426 bmse001146 1 67 1 5.3385 bmse001146 1 68 1 5.3343 bmse001146 1 69 1 5.3312 bmse001146 1 70 1 5.3276 bmse001146 1 71 1 5.3243 bmse001146 1 72 1 5.3214 bmse001146 1 73 1 5.3128 bmse001146 1 74 1 5.3099 bmse001146 1 75 1 5.3069 bmse001146 1 76 1 5.2746 bmse001146 1 77 1 5.2598 bmse001146 1 78 1 5.2458 bmse001146 1 79 1 5.2387 bmse001146 1 80 1 5.2211 bmse001146 1 81 1 4.7216 bmse001146 1 82 1 4.6536 bmse001146 1 83 1 4.4314 bmse001146 1 84 1 4.4203 bmse001146 1 85 1 4.3709 bmse001146 1 86 1 4.3567 bmse001146 1 87 1 4.2847 bmse001146 1 88 1 4.2755 bmse001146 1 89 1 4.2642 bmse001146 1 90 1 4.2516 bmse001146 1 91 1 4.2285 bmse001146 1 92 1 4.1678 bmse001146 1 93 1 4.1556 bmse001146 1 94 1 4.1152 bmse001146 1 95 1 4.1013 bmse001146 1 96 1 3.5362 bmse001146 1 97 1 3.3245 bmse001146 1 98 1 3.2279 bmse001146 1 99 1 3.0783 bmse001146 1 100 1 3.0372 bmse001146 1 101 1 3.0268 bmse001146 1 102 1 3.0135 bmse001146 1 103 1 3.0036 bmse001146 1 104 1 2.9928 bmse001146 1 105 1 2.9831 bmse001146 1 106 1 2.9649 bmse001146 1 107 1 2.9561 bmse001146 1 108 1 2.9434 bmse001146 1 109 1 2.8972 bmse001146 1 110 1 2.8744 bmse001146 1 111 1 2.8678 bmse001146 1 112 1 2.8634 bmse001146 1 113 1 2.8567 bmse001146 1 114 1 2.8501 bmse001146 1 115 1 2.8469 bmse001146 1 116 1 2.8422 bmse001146 1 117 1 2.8322 bmse001146 1 118 1 2.8244 bmse001146 1 119 1 2.8200 bmse001146 1 120 1 2.7398 bmse001146 1 121 1 2.7046 bmse001146 1 122 1 2.6267 bmse001146 1 123 1 2.5858 bmse001146 1 124 1 2.5702 bmse001146 1 125 1 2.5525 bmse001146 1 126 1 2.5280 bmse001146 1 127 1 2.5132 bmse001146 1 128 1 2.4980 bmse001146 1 129 1 2.4849 bmse001146 1 130 1 2.4695 bmse001146 1 131 1 2.4549 bmse001146 1 132 1 2.4402 bmse001146 1 133 1 2.4273 bmse001146 1 134 1 2.4022 bmse001146 1 135 1 2.3872 bmse001146 1 136 1 2.3720 bmse001146 1 137 1 2.3286 bmse001146 1 138 1 2.3004 bmse001146 1 139 1 2.2857 bmse001146 1 140 1 2.2723 bmse001146 1 141 1 2.2577 bmse001146 1 142 1 2.2426 bmse001146 1 143 1 2.2190 bmse001146 1 144 1 2.2051 bmse001146 1 145 1 2.1755 bmse001146 1 146 1 2.1615 bmse001146 1 147 1 2.1474 bmse001146 1 148 1 2.1325 bmse001146 1 149 1 2.1279 bmse001146 1 150 1 2.1124 bmse001146 1 151 1 2.1113 bmse001146 1 152 1 2.0973 bmse001146 1 153 1 2.0821 bmse001146 1 154 1 2.0680 bmse001146 1 155 1 2.0671 bmse001146 1 156 1 2.0348 bmse001146 1 157 1 2.0193 bmse001146 1 158 1 1.9981 bmse001146 1 159 1 1.9836 bmse001146 1 160 1 1.9692 bmse001146 1 161 1 1.9545 bmse001146 1 162 1 1.8931 bmse001146 1 163 1 1.8784 bmse001146 1 164 1 1.8636 bmse001146 1 165 1 1.8484 bmse001146 1 166 1 1.8338 bmse001146 1 167 1 1.8088 bmse001146 1 168 1 1.7662 bmse001146 1 169 1 1.7510 bmse001146 1 170 1 1.7362 bmse001146 1 171 1 1.7214 bmse001146 1 172 1 1.7065 bmse001146 1 173 1 1.6648 bmse001146 1 174 1 1.6498 bmse001146 1 175 1 1.6349 bmse001146 1 176 1 1.6188 bmse001146 1 177 1 1.6043 bmse001146 1 178 1 1.5914 bmse001146 1 179 1 1.5822 bmse001146 1 180 1 1.5671 bmse001146 1 181 1 1.5392 bmse001146 1 182 1 1.4731 bmse001146 1 183 1 1.4593 bmse001146 1 184 1 1.4455 bmse001146 1 185 1 1.4132 bmse001146 1 186 1 1.3989 bmse001146 1 187 1 1.3847 bmse001146 1 188 1 1.3520 bmse001146 1 189 1 1.3127 bmse001146 1 190 1 1.3041 bmse001146 1 191 1 1.2972 bmse001146 1 192 1 1.2725 bmse001146 1 193 1 1.2271 bmse001146 1 194 1 1.1914 bmse001146 1 195 1 1.1764 bmse001146 1 196 1 1.1615 bmse001146 1 197 1 1.1497 bmse001146 1 198 1 1.1333 bmse001146 1 199 1 1.1182 bmse001146 1 200 1 1.1030 bmse001146 1 201 1 1.0901 bmse001146 1 202 1 1.0751 bmse001146 1 203 1 1.0600 bmse001146 1 204 1 1.0353 bmse001146 1 205 1 1.0176 bmse001146 1 206 1 1.0089 bmse001146 1 207 1 1.0030 bmse001146 1 208 1 0.9938 bmse001146 1 209 1 0.9787 bmse001146 1 210 1 0.9549 bmse001146 1 211 1 0.9399 bmse001146 1 212 1 0.9321 bmse001146 1 213 1 0.9117 bmse001146 1 214 1 0.8989 bmse001146 1 215 1 0.8849 bmse001146 1 216 1 0.8811 bmse001146 1 217 1 0.8658 bmse001146 1 218 1 0.8548 bmse001146 1 219 1 0.8504 bmse001146 1 220 1 0.8419 bmse001146 1 221 1 0.8288 bmse001146 1 222 1 0.8156 bmse001146 1 223 1 0.1360 bmse001146 1 224 1 0.1034 bmse001146 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 bmse001146 _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 bmse001146 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 bmse001146 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 3 2 bmse001146 3 3 bmse001146 3 4 bmse001146 3 5 bmse001146 3 6 bmse001146 3 7 bmse001146 3 8 bmse001146 3 9 bmse001146 3 10 bmse001146 3 11 bmse001146 3 12 bmse001146 3 13 bmse001146 3 14 bmse001146 3 15 bmse001146 3 16 bmse001146 3 17 bmse001146 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 0.83 'relative height' bmse001146 3 2 2.38 'relative height' bmse001146 3 3 1.29 'relative height' bmse001146 3 4 1.85 'relative height' bmse001146 3 5 2.28 'relative height' bmse001146 3 6 2.61 'relative height' bmse001146 3 7 4.58 'relative height' bmse001146 3 8 2.28 'relative height' bmse001146 3 9 1.19 'relative height' bmse001146 3 10 2.29 'relative height' bmse001146 3 11 2.23 'relative height' bmse001146 3 12 2.62 'relative height' bmse001146 3 13 4.08 'relative height' bmse001146 3 14 1.66 'relative height' bmse001146 3 15 1.31 'relative height' bmse001146 3 16 1.52 'relative height' bmse001146 3 17 2.22 'relative height' bmse001146 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 1 179.2510 bmse001146 3 2 1 132.0698 bmse001146 3 3 1 129.0289 bmse001146 3 4 1 128.7815 bmse001146 3 5 1 128.5795 bmse001146 3 6 1 128.2687 bmse001146 3 7 1 128.1747 bmse001146 3 8 1 128.0952 bmse001146 3 9 1 127.8873 bmse001146 3 10 1 127.0185 bmse001146 3 11 1 33.2833 bmse001146 3 12 1 26.4543 bmse001146 3 13 1 25.6308 bmse001146 3 14 1 25.5502 bmse001146 3 15 1 24.4934 bmse001146 3 16 1 20.5784 bmse001146 3 17 1 14.3065 bmse001146 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 11 179.2510 1 9 1 1 1 BMET001146 C20 bmse001146 3 11 1 5 33.2833 1 3 1 1 1 BMET001146 C19 bmse001146 3 15 1 3 24.4934 1 1 1 1 1 BMET001146 C18 bmse001146 3 16 1 20 20.5784 1 18 1 1 1 BMET001146 C2 bmse001146 3 17 1 22 14.3065 1 20 1 1 1 BMET001146 C1 bmse001146 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 bmse001146 _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 bmse001146 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 bmse001146 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 4 2 bmse001146 4 3 bmse001146 4 4 bmse001146 4 5 bmse001146 4 6 bmse001146 4 7 bmse001146 4 8 bmse001146 4 9 bmse001146 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 5.22 'relative height' bmse001146 4 2 6.93 'relative height' bmse001146 4 3 10.82 'relative height' bmse001146 4 4 4.05 'relative height' bmse001146 4 5 7.13 'relative height' bmse001146 4 6 15.00 'relative height' bmse001146 4 7 9.68 'relative height' bmse001146 4 8 6.00 'relative height' bmse001146 4 9 3.83 'relative height' bmse001146 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 1 132.0672 bmse001146 4 2 1 129.0321 bmse001146 4 3 1 128.7792 bmse001146 4 4 1 128.5774 bmse001146 4 5 1 128.2661 bmse001146 4 6 1 128.1723 bmse001146 4 7 1 128.0927 bmse001146 4 8 1 127.8904 bmse001146 4 9 1 127.0160 bmse001146 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 bmse001146 _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 bmse001146 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 bmse001146 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 5 2 bmse001146 5 3 bmse001146 5 4 bmse001146 5 5 bmse001146 5 6 bmse001146 5 7 bmse001146 5 8 bmse001146 5 9 bmse001146 5 10 bmse001146 5 11 bmse001146 5 12 bmse001146 5 13 bmse001146 5 14 bmse001146 5 15 bmse001146 5 16 bmse001146 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 3.26 'relative height' bmse001146 5 2 3.01 'relative height' bmse001146 5 3 5.86 'relative height' bmse001146 5 4 2.85 'relative height' bmse001146 5 5 4.49 'relative height' bmse001146 5 6 8.92 'relative height' bmse001146 5 7 5.42 'relative height' bmse001146 5 8 2.63 'relative height' bmse001146 5 9 2.54 'relative height' bmse001146 5 10 -7.55 'relative height' bmse001146 5 11 -7.28 'relative height' bmse001146 5 12 -15.00 'relative height' bmse001146 5 13 -5.94 'relative height' bmse001146 5 14 -7.00 'relative height' bmse001146 5 15 -3.76 'relative height' bmse001146 5 16 3.60 'relative height' bmse001146 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 1 132.0496 bmse001146 5 2 1 129.0142 bmse001146 5 3 1 128.7617 bmse001146 5 4 1 128.5594 bmse001146 5 5 1 128.2485 bmse001146 5 6 1 128.1547 bmse001146 5 7 1 128.0751 bmse001146 5 8 1 127.8727 bmse001146 5 9 1 126.9983 bmse001146 5 10 1 33.2633 bmse001146 5 11 1 26.4342 bmse001146 5 12 1 25.6116 bmse001146 5 13 1 25.5310 bmse001146 5 14 1 24.4757 bmse001146 5 15 1 20.5591 bmse001146 5 16 1 14.2864 bmse001146 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 bmse001146 _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 bmse001146 6 2 H 1 'Full H' 13.3375 ppm bmse001146 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 bmse001146 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001146 6 2 bmse001146 6 3 bmse001146 6 4 bmse001146 6 5 bmse001146 6 6 bmse001146 6 7 bmse001146 6 8 bmse001146 6 9 bmse001146 6 10 bmse001146 6 11 bmse001146 6 12 bmse001146 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 13298.15 'absolute height' bmse001146 6 2 15296.97 'absolute height' bmse001146 6 3 177288.12 'absolute height' bmse001146 6 4 78426.20 'absolute height' bmse001146 6 5 8095.02 'absolute height' bmse001146 6 6 4744.11 'absolute height' bmse001146 6 7 115057.31 'absolute height' bmse001146 6 8 86900.33 'absolute height' bmse001146 6 9 209624.77 'absolute height' bmse001146 6 10 72555.95 'absolute height' bmse001146 6 11 32812.70 'absolute height' bmse001146 6 12 50917.02 'absolute height' bmse001146 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 1 132.1354 bmse001146 6 1 2 5.4091 bmse001146 6 2 1 127.0398 bmse001146 6 2 2 5.3311 bmse001146 6 3 1 128.1945 bmse001146 6 3 2 5.3910 bmse001146 6 4 1 128.8973 bmse001146 6 4 2 5.4119 bmse001146 6 5 1 130.0771 bmse001146 6 5 2 5.3938 bmse001146 6 6 1 130.9055 bmse001146 6 6 2 5.3994 bmse001146 6 7 1 33.1853 bmse001146 6 7 2 2.3823 bmse001146 6 8 1 26.4183 bmse001146 6 8 2 2.1490 bmse001146 6 9 1 25.6063 bmse001146 6 9 2 2.8534 bmse001146 6 10 1 24.3612 bmse001146 6 10 2 1.7318 bmse001146 6 11 1 20.5717 bmse001146 6 11 2 2.0907 bmse001146 6 12 1 14.1836 bmse001146 6 12 2 0.9825 bmse001146 6 stop_ save_