######################### # 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 bmse001165 _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 bmse001165 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 bmse001165 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 1 2 bmse001165 1 3 bmse001165 1 4 bmse001165 1 5 bmse001165 1 6 bmse001165 1 7 bmse001165 1 8 bmse001165 1 9 bmse001165 1 10 bmse001165 1 11 bmse001165 1 12 bmse001165 1 13 bmse001165 1 14 bmse001165 1 15 bmse001165 1 16 bmse001165 1 17 bmse001165 1 18 bmse001165 1 19 bmse001165 1 20 bmse001165 1 21 bmse001165 1 22 bmse001165 1 23 bmse001165 1 24 bmse001165 1 25 bmse001165 1 26 bmse001165 1 27 bmse001165 1 28 bmse001165 1 29 bmse001165 1 30 bmse001165 1 31 bmse001165 1 32 bmse001165 1 33 bmse001165 1 34 bmse001165 1 35 bmse001165 1 36 bmse001165 1 37 bmse001165 1 38 bmse001165 1 39 bmse001165 1 40 bmse001165 1 41 bmse001165 1 42 bmse001165 1 43 bmse001165 1 44 bmse001165 1 45 bmse001165 1 46 bmse001165 1 47 bmse001165 1 48 bmse001165 1 49 bmse001165 1 50 bmse001165 1 51 bmse001165 1 52 bmse001165 1 53 bmse001165 1 54 bmse001165 1 55 bmse001165 1 56 bmse001165 1 57 bmse001165 1 58 bmse001165 1 59 bmse001165 1 60 bmse001165 1 61 bmse001165 1 62 bmse001165 1 63 bmse001165 1 64 bmse001165 1 65 bmse001165 1 66 bmse001165 1 67 bmse001165 1 68 bmse001165 1 69 bmse001165 1 70 bmse001165 1 71 bmse001165 1 72 bmse001165 1 73 bmse001165 1 74 bmse001165 1 75 bmse001165 1 76 bmse001165 1 77 bmse001165 1 78 bmse001165 1 79 bmse001165 1 80 bmse001165 1 81 bmse001165 1 82 bmse001165 1 83 bmse001165 1 84 bmse001165 1 85 bmse001165 1 86 bmse001165 1 87 bmse001165 1 88 bmse001165 1 89 bmse001165 1 90 bmse001165 1 91 bmse001165 1 92 bmse001165 1 93 bmse001165 1 94 bmse001165 1 95 bmse001165 1 96 bmse001165 1 97 bmse001165 1 98 bmse001165 1 99 bmse001165 1 100 bmse001165 1 101 bmse001165 1 102 bmse001165 1 103 bmse001165 1 104 bmse001165 1 105 bmse001165 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 37.81 'relative height' bmse001165 1 2 194.02 'relative height' bmse001165 1 3 195.71 'relative height' bmse001165 1 4 215.29 'relative height' bmse001165 1 5 679.10 'relative height' bmse001165 1 6 602.13 'relative height' bmse001165 1 7 250.11 'relative height' bmse001165 1 8 455.31 'relative height' bmse001165 1 9 472.09 'relative height' bmse001165 1 10 309.44 'relative height' bmse001165 1 11 80.12 'relative height' bmse001165 1 12 137.22 'relative height' bmse001165 1 13 102.71 'relative height' bmse001165 1 14 180.88 'relative height' bmse001165 1 15 318.58 'relative height' bmse001165 1 16 195.84 'relative height' bmse001165 1 17 126.14 'relative height' bmse001165 1 18 207.98 'relative height' bmse001165 1 19 136.79 'relative height' bmse001165 1 20 110.96 'relative height' bmse001165 1 21 135.13 'relative height' bmse001165 1 22 173.15 'relative height' bmse001165 1 23 224.48 'relative height' bmse001165 1 24 207.99 'relative height' bmse001165 1 25 259.91 'relative height' bmse001165 1 26 188.78 'relative height' bmse001165 1 27 157.26 'relative height' bmse001165 1 28 161.58 'relative height' bmse001165 1 29 49.94 'relative height' bmse001165 1 30 247.97 'relative height' bmse001165 1 31 217.24 'relative height' bmse001165 1 32 74.64 'relative height' bmse001165 1 33 368.18 'relative height' bmse001165 1 34 300.86 'relative height' bmse001165 1 35 388.25 'relative height' bmse001165 1 36 335.94 'relative height' bmse001165 1 37 291.05 'relative height' bmse001165 1 38 539.09 'relative height' bmse001165 1 39 454.95 'relative height' bmse001165 1 40 420.29 'relative height' bmse001165 1 41 633.39 'relative height' bmse001165 1 42 558.47 'relative height' bmse001165 1 43 647.37 'relative height' bmse001165 1 44 733.64 'relative height' bmse001165 1 45 637.75 'relative height' bmse001165 1 46 340.30 'relative height' bmse001165 1 47 186.70 'relative height' bmse001165 1 48 240.32 'relative height' bmse001165 1 49 190.31 'relative height' bmse001165 1 50 270.37 'relative height' bmse001165 1 51 302.99 'relative height' bmse001165 1 52 919.50 'relative height' bmse001165 1 53 917.48 'relative height' bmse001165 1 54 615.99 'relative height' bmse001165 1 55 602.63 'relative height' bmse001165 1 56 819.31 'relative height' bmse001165 1 57 1036.94 'relative height' bmse001165 1 58 670.07 'relative height' bmse001165 1 59 1091.63 'relative height' bmse001165 1 60 1279.39 'relative height' bmse001165 1 61 989.55 'relative height' bmse001165 1 62 819.42 'relative height' bmse001165 1 63 460.59 'relative height' bmse001165 1 64 451.08 'relative height' bmse001165 1 65 561.44 'relative height' bmse001165 1 66 394.41 'relative height' bmse001165 1 67 447.92 'relative height' bmse001165 1 68 404.81 'relative height' bmse001165 1 69 316.91 'relative height' bmse001165 1 70 199.74 'relative height' bmse001165 1 71 370.76 'relative height' bmse001165 1 72 556.54 'relative height' bmse001165 1 73 384.89 'relative height' bmse001165 1 74 810.49 'relative height' bmse001165 1 75 758.92 'relative height' bmse001165 1 76 745.69 'relative height' bmse001165 1 77 638.99 'relative height' bmse001165 1 78 885.17 'relative height' bmse001165 1 79 692.17 'relative height' bmse001165 1 80 375.30 'relative height' bmse001165 1 81 672.76 'relative height' bmse001165 1 82 869.32 'relative height' bmse001165 1 83 625.74 'relative height' bmse001165 1 84 563.29 'relative height' bmse001165 1 85 424.07 'relative height' bmse001165 1 86 456.60 'relative height' bmse001165 1 87 309.89 'relative height' bmse001165 1 88 6556.62 'relative height' bmse001165 1 89 714.65 'relative height' bmse001165 1 90 3025.00 'relative height' bmse001165 1 91 2903.27 'relative height' bmse001165 1 92 227.92 'relative height' bmse001165 1 93 4220.62 'relative height' bmse001165 1 94 4281.08 'relative height' bmse001165 1 95 4118.04 'relative height' bmse001165 1 96 4052.61 'relative height' bmse001165 1 97 118.48 'relative height' bmse001165 1 98 452.30 'relative height' bmse001165 1 99 43.04 'relative height' bmse001165 1 100 41.24 'relative height' bmse001165 1 101 51.77 'relative height' bmse001165 1 102 5759.47 'relative height' bmse001165 1 103 652.41 'relative height' bmse001165 1 104 29.75 'relative height' bmse001165 1 105 1.23 'relative height' bmse001165 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 3.6447 bmse001165 1 2 1 2.0358 bmse001165 1 3 1 2.0298 bmse001165 1 4 1 2.0157 bmse001165 1 5 1 2.0087 bmse001165 1 6 1 2.0026 bmse001165 1 7 1 1.9909 bmse001165 1 8 1 1.9842 bmse001165 1 9 1 1.9796 bmse001165 1 10 1 1.9741 bmse001165 1 11 1 1.9481 bmse001165 1 12 1 1.9395 bmse001165 1 13 1 1.9306 bmse001165 1 14 1 1.9207 bmse001165 1 15 1 1.9115 bmse001165 1 16 1 1.9025 bmse001165 1 17 1 1.8932 bmse001165 1 18 1 1.8838 bmse001165 1 19 1 1.8746 bmse001165 1 20 1 1.8693 bmse001165 1 21 1 1.8576 bmse001165 1 22 1 1.8502 bmse001165 1 23 1 1.8391 bmse001165 1 24 1 1.8312 bmse001165 1 25 1 1.8233 bmse001165 1 26 1 1.8125 bmse001165 1 27 1 1.8047 bmse001165 1 28 1 1.7934 bmse001165 1 29 1 1.7703 bmse001165 1 30 1 1.7389 bmse001165 1 31 1 1.7112 bmse001165 1 32 1 1.6818 bmse001165 1 33 1 1.6246 bmse001165 1 34 1 1.6031 bmse001165 1 35 1 1.5972 bmse001165 1 36 1 1.5896 bmse001165 1 37 1 1.5822 bmse001165 1 38 1 1.5690 bmse001165 1 39 1 1.5624 bmse001165 1 40 1 1.5594 bmse001165 1 41 1 1.5456 bmse001165 1 42 1 1.5327 bmse001165 1 43 1 1.5192 bmse001165 1 44 1 1.5119 bmse001165 1 45 1 1.5065 bmse001165 1 46 1 1.5012 bmse001165 1 47 1 1.4853 bmse001165 1 48 1 1.4791 bmse001165 1 49 1 1.4733 bmse001165 1 50 1 1.4437 bmse001165 1 51 1 1.4388 bmse001165 1 52 1 1.4174 bmse001165 1 53 1 1.4111 bmse001165 1 54 1 1.4036 bmse001165 1 55 1 1.3974 bmse001165 1 56 1 1.3905 bmse001165 1 57 1 1.3827 bmse001165 1 58 1 1.3720 bmse001165 1 59 1 1.3611 bmse001165 1 60 1 1.3567 bmse001165 1 61 1 1.3375 bmse001165 1 62 1 1.3280 bmse001165 1 63 1 1.3117 bmse001165 1 64 1 1.2865 bmse001165 1 65 1 1.2788 bmse001165 1 66 1 1.2717 bmse001165 1 67 1 1.2620 bmse001165 1 68 1 1.2551 bmse001165 1 69 1 1.2382 bmse001165 1 70 1 1.2220 bmse001165 1 71 1 1.1900 bmse001165 1 72 1 1.1851 bmse001165 1 73 1 1.1756 bmse001165 1 74 1 1.1596 bmse001165 1 75 1 1.1526 bmse001165 1 76 1 1.1490 bmse001165 1 77 1 1.1345 bmse001165 1 78 1 1.1271 bmse001165 1 79 1 1.1082 bmse001165 1 80 1 1.1012 bmse001165 1 81 1 1.0889 bmse001165 1 82 1 1.0664 bmse001165 1 83 1 1.0566 bmse001165 1 84 1 1.0445 bmse001165 1 85 1 1.0320 bmse001165 1 86 1 1.0086 bmse001165 1 87 1 0.9899 bmse001165 1 88 1 0.9787 bmse001165 1 89 1 0.9370 bmse001165 1 90 1 0.9237 bmse001165 1 91 1 0.9106 bmse001165 1 92 1 0.8995 bmse001165 1 93 1 0.8902 bmse001165 1 94 1 0.8856 bmse001165 1 95 1 0.8769 bmse001165 1 96 1 0.8724 bmse001165 1 97 1 0.8526 bmse001165 1 98 1 0.7938 bmse001165 1 99 1 0.7597 bmse001165 1 100 1 0.7510 bmse001165 1 101 1 0.6991 bmse001165 1 102 1 0.6658 bmse001165 1 103 1 0.6578 bmse001165 1 104 1 0.5399 bmse001165 1 105 1 4.1072 bmse001165 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 bmse001165 _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 bmse001165 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 bmse001165 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 3 2 bmse001165 3 3 bmse001165 3 4 bmse001165 3 5 bmse001165 3 6 bmse001165 3 7 bmse001165 3 8 bmse001165 3 9 bmse001165 3 10 bmse001165 3 11 bmse001165 3 12 bmse001165 3 13 bmse001165 3 14 bmse001165 3 15 bmse001165 3 16 bmse001165 3 17 bmse001165 3 18 bmse001165 3 19 bmse001165 3 20 bmse001165 3 21 bmse001165 3 22 bmse001165 3 23 bmse001165 3 24 bmse001165 3 25 bmse001165 3 26 bmse001165 3 27 bmse001165 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 0.56 'relative height' bmse001165 3 2 2.48 'relative height' bmse001165 3 3 2.08 'relative height' bmse001165 3 4 1.33 'relative height' bmse001165 3 5 2.31 'relative height' bmse001165 3 6 2.37 'relative height' bmse001165 3 7 1.95 'relative height' bmse001165 3 8 2.07 'relative height' bmse001165 3 9 1.86 'relative height' bmse001165 3 10 2.49 'relative height' bmse001165 3 11 2.06 'relative height' bmse001165 3 12 2.70 'relative height' bmse001165 3 13 1.64 'relative height' bmse001165 3 14 1.30 'relative height' bmse001165 3 15 2.01 'relative height' bmse001165 3 16 2.28 'relative height' bmse001165 3 17 1.27 'relative height' bmse001165 3 18 1.84 'relative height' bmse001165 3 19 1.42 'relative height' bmse001165 3 20 1.65 'relative height' bmse001165 3 21 1.40 'relative height' bmse001165 3 22 1.62 'relative height' bmse001165 3 23 2.32 'relative height' bmse001165 3 24 2.58 'relative height' bmse001165 3 25 1.60 'relative height' bmse001165 3 26 1.71 'relative height' bmse001165 3 27 0.39 'relative height' bmse001165 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 67.2212 bmse001165 3 2 1 56.6496 bmse001165 3 3 1 56.3521 bmse001165 3 4 1 42.7113 bmse001165 3 5 1 40.2521 bmse001165 3 6 1 39.7251 bmse001165 3 7 1 39.4958 bmse001165 3 8 1 36.5807 bmse001165 3 9 1 36.1555 bmse001165 3 10 1 35.7933 bmse001165 3 11 1 35.6263 bmse001165 3 12 1 35.1287 bmse001165 3 13 1 33.5017 bmse001165 3 14 1 29.9181 bmse001165 3 15 1 28.3276 bmse001165 3 16 1 28.0160 bmse001165 3 17 1 27.8332 bmse001165 3 18 1 26.6516 bmse001165 3 19 1 26.2783 bmse001165 3 20 1 24.2227 bmse001165 3 21 1 23.9257 bmse001165 3 22 1 23.8143 bmse001165 3 23 1 22.8228 bmse001165 3 24 1 22.5626 bmse001165 3 25 1 21.0949 bmse001165 3 26 1 18.6688 bmse001165 3 27 1 12.0256 bmse001165 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 bmse001165 _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 bmse001165 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 bmse001165 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 4 2 bmse001165 4 3 bmse001165 4 4 bmse001165 4 5 bmse001165 4 6 bmse001165 4 7 bmse001165 4 8 bmse001165 4 9 bmse001165 4 10 bmse001165 4 11 bmse001165 4 12 bmse001165 4 13 bmse001165 4 14 bmse001165 4 15 bmse001165 4 16 bmse001165 4 17 bmse001165 4 18 bmse001165 4 19 bmse001165 4 20 bmse001165 4 21 bmse001165 4 22 bmse001165 4 23 bmse001165 4 24 bmse001165 4 25 bmse001165 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 3.37 'relative height' bmse001165 4 2 9.06 'relative height' bmse001165 4 3 15.00 'relative height' bmse001165 4 4 7.76 'relative height' bmse001165 4 5 6.72 'relative height' bmse001165 4 6 7.63 'relative height' bmse001165 4 7 9.79 'relative height' bmse001165 4 8 7.11 'relative height' bmse001165 4 9 10.21 'relative height' bmse001165 4 10 12.39 'relative height' bmse001165 4 11 5.07 'relative height' bmse001165 4 12 3.41 'relative height' bmse001165 4 13 6.62 'relative height' bmse001165 4 14 8.04 'relative height' bmse001165 4 15 4.41 'relative height' bmse001165 4 16 5.86 'relative height' bmse001165 4 17 5.00 'relative height' bmse001165 4 18 4.85 'relative height' bmse001165 4 19 3.84 'relative height' bmse001165 4 20 6.04 'relative height' bmse001165 4 21 5.36 'relative height' bmse001165 4 22 5.14 'relative height' bmse001165 4 23 4.86 'relative height' bmse001165 4 24 5.92 'relative height' bmse001165 4 25 7.05 'relative height' bmse001165 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 67.2295 bmse001165 4 2 1 56.6545 bmse001165 4 3 1 56.3528 bmse001165 4 4 1 40.2529 bmse001165 4 5 1 39.7288 bmse001165 4 6 1 39.4999 bmse001165 4 7 1 36.5816 bmse001165 4 8 1 36.1603 bmse001165 4 9 1 35.7947 bmse001165 4 10 1 35.6276 bmse001165 4 11 1 33.5036 bmse001165 4 12 1 29.9202 bmse001165 4 13 1 28.3304 bmse001165 4 14 1 28.0182 bmse001165 4 15 1 27.8360 bmse001165 4 16 1 26.6528 bmse001165 4 17 1 26.2837 bmse001165 4 18 1 24.2241 bmse001165 4 19 1 23.9340 bmse001165 4 20 1 23.8195 bmse001165 4 21 1 22.8278 bmse001165 4 22 1 22.5671 bmse001165 4 23 1 21.0979 bmse001165 4 24 1 18.6744 bmse001165 4 25 1 12.0553 bmse001165 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 bmse001165 _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 bmse001165 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 bmse001165 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 5 2 bmse001165 5 3 bmse001165 5 4 bmse001165 5 5 bmse001165 5 6 bmse001165 5 7 bmse001165 5 8 bmse001165 5 9 bmse001165 5 10 bmse001165 5 11 bmse001165 5 12 bmse001165 5 13 bmse001165 5 14 bmse001165 5 15 bmse001165 5 16 bmse001165 5 17 bmse001165 5 18 bmse001165 5 19 bmse001165 5 20 bmse001165 5 21 bmse001165 5 22 bmse001165 5 23 bmse001165 5 24 bmse001165 5 25 bmse001165 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 -0.31 'relative height' bmse001165 5 2 -1.27 'relative height' bmse001165 5 3 -0.93 'relative height' bmse001165 5 4 -0.75 'relative height' bmse001165 5 5 -0.62 'relative height' bmse001165 5 6 -0.92 'relative height' bmse001165 5 7 -0.19 'relative height' bmse001165 5 8 -0.61 'relative height' bmse001165 5 9 -0.76 'relative height' bmse001165 5 10 -1.13 'relative height' bmse001165 5 11 -0.36 'relative height' bmse001165 5 12 4.02 'relative height' bmse001165 5 13 7.00 'relative height' bmse001165 5 14 15.00 'relative height' bmse001165 5 15 6.62 'relative height' bmse001165 5 16 3.04 'relative height' bmse001165 5 17 2.04 'relative height' bmse001165 5 18 0.47 'relative height' bmse001165 5 19 0.88 'relative height' bmse001165 5 20 1.02 'relative height' bmse001165 5 21 -0.56 'relative height' bmse001165 5 22 1.98 'relative height' bmse001165 5 23 2.40 'relative height' bmse001165 5 24 2.35 'relative height' bmse001165 5 25 1.69 'relative height' bmse001165 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 40.2776 bmse001165 5 2 1 39.5176 bmse001165 5 3 1 36.1760 bmse001165 5 4 1 33.5228 bmse001165 5 5 1 29.9377 bmse001165 5 6 1 28.3482 bmse001165 5 7 1 27.8548 bmse001165 5 8 1 26.6700 bmse001165 5 9 1 26.2977 bmse001165 5 10 1 24.2413 bmse001165 5 11 1 21.1141 bmse001165 5 12 1 67.2216 bmse001165 5 13 1 56.6488 bmse001165 5 14 1 56.3570 bmse001165 5 15 1 39.7339 bmse001165 5 16 1 36.5876 bmse001165 5 17 1 35.8122 bmse001165 5 18 1 35.6429 bmse001165 5 19 1 28.0312 bmse001165 5 20 1 23.9368 bmse001165 5 21 1 23.8201 bmse001165 5 22 1 22.8308 bmse001165 5 23 1 22.5708 bmse001165 5 24 1 18.6756 bmse001165 5 25 1 12.0487 bmse001165 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 bmse001165 _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 bmse001165 6 2 H 1 'Full H' 13.3375 ppm bmse001165 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 bmse001165 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001165 6 2 bmse001165 6 3 bmse001165 6 4 bmse001165 6 5 bmse001165 6 6 bmse001165 6 7 bmse001165 6 8 bmse001165 6 9 bmse001165 6 10 bmse001165 6 11 bmse001165 6 12 bmse001165 6 13 bmse001165 6 14 bmse001165 6 15 bmse001165 6 16 bmse001165 6 17 bmse001165 6 18 bmse001165 6 19 bmse001165 6 20 bmse001165 6 21 bmse001165 6 22 bmse001165 6 23 bmse001165 6 24 bmse001165 6 25 bmse001165 6 26 bmse001165 6 27 bmse001165 6 28 bmse001165 6 29 bmse001165 6 30 bmse001165 6 31 bmse001165 6 32 bmse001165 6 33 bmse001165 6 34 bmse001165 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 590037.97 'absolute height' bmse001165 6 2 755028.04 'absolute height' bmse001165 6 3 1153545.14 'absolute height' bmse001165 6 4 53719.46 'absolute height' bmse001165 6 5 124773.00 'absolute height' bmse001165 6 6 76760.99 'absolute height' bmse001165 6 7 65644.61 'absolute height' bmse001165 6 8 58469.27 'absolute height' bmse001165 6 9 61236.27 'absolute height' bmse001165 6 10 139056.24 'absolute height' bmse001165 6 11 145561.57 'absolute height' bmse001165 6 12 42752.24 'absolute height' bmse001165 6 13 89600.66 'absolute height' bmse001165 6 14 48382.82 'absolute height' bmse001165 6 15 29691.04 'absolute height' bmse001165 6 16 157376.51 'absolute height' bmse001165 6 17 226433.02 'absolute height' bmse001165 6 18 159699.32 'absolute height' bmse001165 6 19 64760.14 'absolute height' bmse001165 6 20 66746.58 'absolute height' bmse001165 6 21 131180.11 'absolute height' bmse001165 6 22 44001.09 'absolute height' bmse001165 6 23 152579.97 'absolute height' bmse001165 6 24 78853.85 'absolute height' bmse001165 6 25 159481.72 'absolute height' bmse001165 6 26 170690.53 'absolute height' bmse001165 6 27 438874.14 'absolute height' bmse001165 6 28 14664.68 'absolute height' bmse001165 6 29 44931.92 'absolute height' bmse001165 6 30 33346.33 'absolute height' bmse001165 6 31 65273.07 'absolute height' bmse001165 6 32 576255.41 'absolute height' bmse001165 6 33 59704.43 'absolute height' bmse001165 6 34 53803.10 'absolute height' bmse001165 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 12.0727 bmse001165 6 1 2 0.6326 bmse001165 6 2 1 18.5283 bmse001165 6 2 2 0.8863 bmse001165 6 3 1 22.6364 bmse001165 6 3 2 0.8559 bmse001165 6 4 1 21.1273 bmse001165 6 4 2 1.3701 bmse001165 6 5 1 24.1454 bmse001165 6 5 2 1.0352 bmse001165 6 6 1 24.0616 bmse001165 6 6 2 1.5460 bmse001165 6 7 1 26.1576 bmse001165 6 7 2 1.0385 bmse001165 6 8 1 26.7444 bmse001165 6 8 2 1.1569 bmse001165 6 9 1 26.2414 bmse001165 6 9 2 1.4073 bmse001165 6 10 1 26.6606 bmse001165 6 10 2 1.8809 bmse001165 6 11 1 28.3374 bmse001165 6 11 2 1.7997 bmse001165 6 12 1 28.3374 bmse001165 6 12 2 1.2246 bmse001165 6 13 1 27.7850 bmse001165 6 13 2 1.4678 bmse001165 6 14 1 30.0444 bmse001165 6 14 2 1.5048 bmse001165 6 15 1 33.4641 bmse001165 6 15 2 1.2988 bmse001165 6 16 1 33.3420 bmse001165 6 16 2 1.9679 bmse001165 6 17 1 40.1203 bmse001165 6 17 2 1.9609 bmse001165 6 18 1 36.5174 bmse001165 6 18 2 1.6924 bmse001165 6 19 1 35.6014 bmse001165 6 19 2 1.3868 bmse001165 6 20 1 36.0899 bmse001165 6 20 2 1.3150 bmse001165 6 21 1 36.1510 bmse001165 6 21 2 0.9816 bmse001165 6 22 1 39.5707 bmse001165 6 22 2 1.3081 bmse001165 6 23 1 39.3875 bmse001165 6 23 2 1.0974 bmse001165 6 24 1 40.1203 bmse001165 6 24 2 1.1367 bmse001165 6 25 1 56.5969 bmse001165 6 25 2 1.0262 bmse001165 6 26 1 56.2243 bmse001165 6 26 2 1.0812 bmse001165 6 27 1 67.1378 bmse001165 6 27 2 4.0951 bmse001165 6 28 1 35.5544 bmse001165 6 28 2 1.7891 bmse001165 6 29 1 29.9200 bmse001165 6 29 2 1.4994 bmse001165 6 30 1 29.9200 bmse001165 6 30 2 1.3764 bmse001165 6 31 1 28.0826 bmse001165 6 31 2 1.5351 bmse001165 6 32 1 23.8484 bmse001165 6 32 2 0.9618 bmse001165 6 33 1 23.8382 bmse001165 6 33 2 1.3219 bmse001165 6 34 1 23.8484 bmse001165 6 34 2 1.1111 bmse001165 6 stop_ save_