######################### # 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 bmse001128 _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' 16.03 ppm bmse001128 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 bmse001128 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001128 1 2 bmse001128 1 3 bmse001128 1 4 bmse001128 1 5 bmse001128 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 4.62 'relative height' bmse001128 1 2 12.55 'relative height' bmse001128 1 3 15.00 'relative height' bmse001128 1 4 5.01 'relative height' bmse001128 1 5 5.76 'relative height' bmse001128 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 1 125.2569 bmse001128 1 2 1 79.0060 bmse001128 1 3 1 50.3851 bmse001128 1 4 1 36.2850 bmse001128 1 5 1 28.0294 bmse001128 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 bmse001128 _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' 236.77 ppm bmse001128 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 bmse001128 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001128 3 2 bmse001128 3 3 bmse001128 3 4 bmse001128 3 5 bmse001128 3 6 bmse001128 3 7 bmse001128 3 8 bmse001128 3 9 bmse001128 3 10 bmse001128 3 11 bmse001128 3 12 bmse001128 3 13 bmse001128 3 14 bmse001128 3 15 bmse001128 3 16 bmse001128 3 17 bmse001128 3 18 bmse001128 3 19 bmse001128 3 20 bmse001128 3 21 bmse001128 3 22 bmse001128 3 23 bmse001128 3 24 bmse001128 3 25 bmse001128 3 26 bmse001128 3 27 bmse001128 3 28 bmse001128 3 29 bmse001128 3 30 bmse001128 3 31 bmse001128 3 32 bmse001128 3 33 bmse001128 3 34 bmse001128 3 35 bmse001128 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 0.97 'relative height' bmse001128 3 2 0.56 'relative height' bmse001128 3 3 0.74 'relative height' bmse001128 3 4 1.40 'relative height' bmse001128 3 5 1.96 'relative height' bmse001128 3 6 2.04 'relative height' bmse001128 3 7 1.09 'relative height' bmse001128 3 8 1.00 'relative height' bmse001128 3 9 0.86 'relative height' bmse001128 3 10 0.57 'relative height' bmse001128 3 11 2.33 'relative height' bmse001128 3 12 1.03 'relative height' bmse001128 3 13 0.83 'relative height' bmse001128 3 14 0.58 'relative height' bmse001128 3 15 1.26 'relative height' bmse001128 3 16 1.31 'relative height' bmse001128 3 17 1.51 'relative height' bmse001128 3 18 1.79 'relative height' bmse001128 3 19 1.21 'relative height' bmse001128 3 20 0.78 'relative height' bmse001128 3 21 1.31 'relative height' bmse001128 3 22 1.29 'relative height' bmse001128 3 23 1.97 'relative height' bmse001128 3 24 1.57 'relative height' bmse001128 3 25 1.08 'relative height' bmse001128 3 26 1.40 'relative height' bmse001128 3 27 1.45 'relative height' bmse001128 3 28 0.96 'relative height' bmse001128 3 29 1.95 'relative height' bmse001128 3 30 1.94 'relative height' bmse001128 3 31 1.55 'relative height' bmse001128 3 32 1.26 'relative height' bmse001128 3 33 1.49 'relative height' bmse001128 3 34 1.57 'relative height' bmse001128 3 35 1.92 'relative height' bmse001128 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 1 134.3685 bmse001128 3 2 1 134.3454 bmse001128 3 3 1 130.9359 bmse001128 3 4 1 125.2270 bmse001128 3 5 1 78.9776 bmse001128 3 6 1 50.3594 bmse001128 3 7 1 49.7819 bmse001128 3 8 1 44.4419 bmse001128 3 9 1 44.4203 bmse001128 3 10 1 39.4999 bmse001128 3 11 1 38.8703 bmse001128 3 12 1 36.9851 bmse001128 3 13 1 36.4713 bmse001128 3 14 1 36.4489 bmse001128 3 15 1 36.3411 bmse001128 3 16 1 36.2544 bmse001128 3 17 1 35.5598 bmse001128 3 18 1 30.9502 bmse001128 3 19 1 30.8297 bmse001128 3 20 1 29.7063 bmse001128 3 21 1 28.1971 bmse001128 3 22 1 27.9484 bmse001128 3 23 1 27.8210 bmse001128 3 24 1 26.4763 bmse001128 3 25 1 25.7405 bmse001128 3 26 1 24.9016 bmse001128 3 27 1 24.2440 bmse001128 3 28 1 22.5458 bmse001128 3 29 1 20.9849 bmse001128 3 30 1 19.1346 bmse001128 3 31 1 18.6218 bmse001128 3 32 1 18.2365 bmse001128 3 33 1 17.6390 bmse001128 3 34 1 15.7248 bmse001128 3 35 1 15.4199 bmse001128 3 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 bmse001128 _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' 236.77 ppm bmse001128 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 bmse001128 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001128 5 2 bmse001128 5 3 bmse001128 5 4 bmse001128 5 5 bmse001128 5 6 bmse001128 5 7 bmse001128 5 8 bmse001128 5 9 bmse001128 5 10 bmse001128 5 11 bmse001128 5 12 bmse001128 5 13 bmse001128 5 14 bmse001128 5 15 bmse001128 5 16 bmse001128 5 17 bmse001128 5 18 bmse001128 5 19 bmse001128 5 20 bmse001128 5 21 bmse001128 5 22 bmse001128 5 23 bmse001128 5 24 bmse001128 5 25 bmse001128 5 26 bmse001128 5 27 bmse001128 5 28 bmse001128 5 29 bmse001128 5 30 bmse001128 5 31 bmse001128 5 32 bmse001128 5 33 bmse001128 5 34 bmse001128 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 1 696.62 'relative height' bmse001128 5 2 784.63 'relative height' bmse001128 5 3 308.94 'relative height' bmse001128 5 4 1065.53 'relative height' bmse001128 5 5 -439.84 'relative height' bmse001128 5 6 230.61 'relative height' bmse001128 5 7 -486.08 'relative height' bmse001128 5 8 -752.06 'relative height' bmse001128 5 9 395.87 'relative height' bmse001128 5 10 -1499.34 'relative height' bmse001128 5 11 -1253.16 'relative height' bmse001128 5 12 -1244.99 'relative height' bmse001128 5 13 -429.12 'relative height' bmse001128 5 14 -378.29 'relative height' bmse001128 5 15 -677.67 'relative height' bmse001128 5 16 470.11 'relative height' bmse001128 5 17 1532.27 'relative height' bmse001128 5 18 -1408.35 'relative height' bmse001128 5 19 -1306.74 'relative height' bmse001128 5 20 667.63 'relative height' bmse001128 5 21 -987.67 'relative height' bmse001128 5 22 317.74 'relative height' bmse001128 5 23 1045.40 'relative height' bmse001128 5 24 -252.57 'relative height' bmse001128 5 25 301.26 'relative height' bmse001128 5 26 339.35 'relative height' bmse001128 5 27 -1240.94 'relative height' bmse001128 5 28 1959.66 'relative height' bmse001128 5 29 514.70 'relative height' bmse001128 5 30 760.54 'relative height' bmse001128 5 31 -1252.19 'relative height' bmse001128 5 32 562.81 'relative height' bmse001128 5 33 1031.17 'relative height' bmse001128 5 34 1895.40 'relative height' bmse001128 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 1 125.2832 bmse001128 5 2 1 79.0309 bmse001128 5 3 1 50.5164 bmse001128 5 4 1 50.4059 bmse001128 5 5 1 39.5538 bmse001128 5 6 1 36.5207 bmse001128 5 7 1 36.4970 bmse001128 5 8 1 36.3888 bmse001128 5 9 1 36.3065 bmse001128 5 10 1 35.6082 bmse001128 5 11 1 30.9982 bmse001128 5 12 1 30.8817 bmse001128 5 13 1 29.7549 bmse001128 5 14 1 28.2646 bmse001128 5 15 1 28.2452 bmse001128 5 16 1 28.0494 bmse001128 5 17 1 27.9985 bmse001128 5 18 1 27.8686 bmse001128 5 19 1 26.5245 bmse001128 5 20 1 25.7940 bmse001128 5 21 1 24.9490 bmse001128 5 22 1 24.3074 bmse001128 5 23 1 24.2914 bmse001128 5 24 1 24.1456 bmse001128 5 25 1 22.8942 bmse001128 5 26 1 22.5942 bmse001128 5 27 1 21.0325 bmse001128 5 28 1 19.1822 bmse001128 5 29 1 18.7628 bmse001128 5 30 1 18.6693 bmse001128 5 31 1 18.2857 bmse001128 5 32 1 17.6863 bmse001128 5 33 1 15.7778 bmse001128 5 34 1 15.4677 bmse001128 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 bmse001128 _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' 165.64 ppm bmse001128 6 2 H 1 'Full H' 12.99 ppm bmse001128 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 bmse001128 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001128 6 2 bmse001128 6 3 bmse001128 6 4 bmse001128 6 5 bmse001128 6 6 bmse001128 6 7 bmse001128 6 8 bmse001128 6 9 bmse001128 6 10 bmse001128 6 11 bmse001128 6 12 bmse001128 6 13 bmse001128 6 14 bmse001128 6 15 bmse001128 6 16 bmse001128 6 17 bmse001128 6 18 bmse001128 6 19 bmse001128 6 20 bmse001128 6 21 bmse001128 6 22 bmse001128 6 23 bmse001128 6 24 bmse001128 6 25 bmse001128 6 26 bmse001128 6 27 bmse001128 6 28 bmse001128 6 29 bmse001128 6 30 bmse001128 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 35807.06 'absolute height' bmse001128 6 2 78476.80 'absolute height' bmse001128 6 3 64960.71 'absolute height' bmse001128 6 4 35640.67 'absolute height' bmse001128 6 5 27839.37 'absolute height' bmse001128 6 6 50247.92 'absolute height' bmse001128 6 7 49924.83 'absolute height' bmse001128 6 8 45018.07 'absolute height' bmse001128 6 9 49345.98 'absolute height' bmse001128 6 10 43812.22 'absolute height' bmse001128 6 11 88101.08 'absolute height' bmse001128 6 12 115075.42 'absolute height' bmse001128 6 13 248076.46 'absolute height' bmse001128 6 14 32041.84 'absolute height' bmse001128 6 15 38019.08 'absolute height' bmse001128 6 16 42864.26 'absolute height' bmse001128 6 17 126656.10 'absolute height' bmse001128 6 18 93836.90 'absolute height' bmse001128 6 19 250045.41 'absolute height' bmse001128 6 20 151982.05 'absolute height' bmse001128 6 21 96551.27 'absolute height' bmse001128 6 22 237794.37 'absolute height' bmse001128 6 23 176415.26 'absolute height' bmse001128 6 24 32481.88 'absolute height' bmse001128 6 25 52460.77 'absolute height' bmse001128 6 26 207765.94 'absolute height' bmse001128 6 27 180110.28 'absolute height' bmse001128 6 28 24396.27 'absolute height' bmse001128 6 29 19173.34 'absolute height' bmse001128 6 30 39120.16 'absolute height' bmse001128 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 1 125.3618 bmse001128 6 1 2 5.1004 bmse001128 6 2 1 79.0387 bmse001128 6 2 2 3.2300 bmse001128 6 3 1 50.3526 bmse001128 6 3 2 1.0467 bmse001128 6 4 1 39.4244 bmse001128 6 4 2 1.1227 bmse001128 6 5 1 36.4054 bmse001128 6 5 2 1.0122 bmse001128 6 6 1 36.4646 bmse001128 6 6 2 1.3779 bmse001128 6 7 1 35.5175 bmse001128 6 7 2 1.2206 bmse001128 6 8 1 35.7543 bmse001128 6 8 2 1.7309 bmse001128 6 9 1 30.8410 bmse001128 6 9 2 1.1780 bmse001128 6 10 1 30.7818 bmse001128 6 10 2 1.5820 bmse001128 6 11 1 30.9594 bmse001128 6 11 2 1.7011 bmse001128 6 12 1 29.6571 bmse001128 6 12 2 1.2461 bmse001128 6 13 1 27.9996 bmse001128 6 13 2 0.9994 bmse001128 6 14 1 28.1180 bmse001128 6 14 2 1.3056 bmse001128 6 15 1 27.8812 bmse001128 6 15 2 1.5778 bmse001128 6 16 1 27.8220 bmse001128 6 16 2 1.6799 bmse001128 6 17 1 26.5197 bmse001128 6 17 2 2.0413 bmse001128 6 18 1 25.6910 bmse001128 6 18 2 1.6884 bmse001128 6 19 1 24.2111 bmse001128 6 19 2 0.8718 bmse001128 6 20 1 22.7904 bmse001128 6 20 2 0.8676 bmse001128 6 21 1 20.8369 bmse001128 6 21 2 2.0116 bmse001128 6 22 1 19.0018 bmse001128 6 22 2 0.9824 bmse001128 6 23 1 18.4691 bmse001128 6 23 2 0.9101 bmse001128 6 24 1 18.2915 bmse001128 6 24 2 1.5140 bmse001128 6 25 1 18.1731 bmse001128 6 25 2 1.6799 bmse001128 6 26 1 15.6869 bmse001128 6 26 2 0.6890 bmse001128 6 27 1 15.3317 bmse001128 6 27 2 0.8123 bmse001128 6 28 1 24.8030 bmse001128 6 28 2 1.8500 bmse001128 6 29 1 24.8030 bmse001128 6 29 2 2.0371 bmse001128 6 30 1 28.1772 bmse001128 6 30 2 1.9180 bmse001128 6 stop_ save_