######################### # 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 bmse001155 _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 bmse001155 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 bmse001155 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001155 1 2 bmse001155 1 3 bmse001155 1 4 bmse001155 1 5 bmse001155 1 6 bmse001155 1 7 bmse001155 1 8 bmse001155 1 9 bmse001155 1 10 bmse001155 1 11 bmse001155 1 12 bmse001155 1 13 bmse001155 1 14 bmse001155 1 15 bmse001155 1 16 bmse001155 1 17 bmse001155 1 18 bmse001155 1 19 bmse001155 1 20 bmse001155 1 21 bmse001155 1 22 bmse001155 1 23 bmse001155 1 24 bmse001155 1 25 bmse001155 1 26 bmse001155 1 27 bmse001155 1 28 bmse001155 1 29 bmse001155 1 30 bmse001155 1 31 bmse001155 1 32 bmse001155 1 33 bmse001155 1 34 bmse001155 1 35 bmse001155 1 36 bmse001155 1 37 bmse001155 1 38 bmse001155 1 39 bmse001155 1 40 bmse001155 1 41 bmse001155 1 42 bmse001155 1 43 bmse001155 1 44 bmse001155 1 45 bmse001155 1 46 bmse001155 1 47 bmse001155 1 48 bmse001155 1 49 bmse001155 1 50 bmse001155 1 51 bmse001155 1 52 bmse001155 1 53 bmse001155 1 54 bmse001155 1 55 bmse001155 1 56 bmse001155 1 57 bmse001155 1 58 bmse001155 1 59 bmse001155 1 60 bmse001155 1 61 bmse001155 1 62 bmse001155 1 63 bmse001155 1 64 bmse001155 1 65 bmse001155 1 66 bmse001155 1 67 bmse001155 1 68 bmse001155 1 69 bmse001155 1 70 bmse001155 1 71 bmse001155 1 72 bmse001155 1 73 bmse001155 1 74 bmse001155 1 75 bmse001155 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 0.55 'relative height' bmse001155 1 2 0.75 'relative height' bmse001155 1 3 0.65 'relative height' bmse001155 1 4 1.16 'relative height' bmse001155 1 5 1.52 'relative height' bmse001155 1 6 1.29 'relative height' bmse001155 1 7 0.64 'relative height' bmse001155 1 8 0.79 'relative height' bmse001155 1 9 0.65 'relative height' bmse001155 1 10 0.34 'relative height' bmse001155 1 11 0.63 'relative height' bmse001155 1 12 1.17 'relative height' bmse001155 1 13 0.76 'relative height' bmse001155 1 14 1.67 'relative height' bmse001155 1 15 1.27 'relative height' bmse001155 1 16 1.56 'relative height' bmse001155 1 17 2.05 'relative height' bmse001155 1 18 0.68 'relative height' bmse001155 1 19 1.24 'relative height' bmse001155 1 20 0.87 'relative height' bmse001155 1 21 0.42 'relative height' bmse001155 1 22 0.31 'relative height' bmse001155 1 23 0.68 'relative height' bmse001155 1 24 0.97 'relative height' bmse001155 1 25 1.38 'relative height' bmse001155 1 26 1.38 'relative height' bmse001155 1 27 1.06 'relative height' bmse001155 1 28 0.74 'relative height' bmse001155 1 29 0.37 'relative height' bmse001155 1 30 0.48 'relative height' bmse001155 1 31 14.05 'relative height' bmse001155 1 32 1.13 'relative height' bmse001155 1 33 0.76 'relative height' bmse001155 1 34 0.88 'relative height' bmse001155 1 35 1.52 'relative height' bmse001155 1 36 1.62 'relative height' bmse001155 1 37 14.95 'relative height' bmse001155 1 38 1.36 'relative height' bmse001155 1 39 1.16 'relative height' bmse001155 1 40 1.13 'relative height' bmse001155 1 41 0.71 'relative height' bmse001155 1 42 0.30 'relative height' bmse001155 1 43 0.73 'relative height' bmse001155 1 44 1.38 'relative height' bmse001155 1 45 1.56 'relative height' bmse001155 1 46 1.13 'relative height' bmse001155 1 47 2.20 'relative height' bmse001155 1 48 1.86 'relative height' bmse001155 1 49 0.71 'relative height' bmse001155 1 50 0.81 'relative height' bmse001155 1 51 1.17 'relative height' bmse001155 1 52 0.91 'relative height' bmse001155 1 53 1.02 'relative height' bmse001155 1 54 0.81 'relative height' bmse001155 1 55 0.99 'relative height' bmse001155 1 56 0.88 'relative height' bmse001155 1 57 0.89 'relative height' bmse001155 1 58 0.73 'relative height' bmse001155 1 59 1.85 'relative height' bmse001155 1 60 0.72 'relative height' bmse001155 1 61 0.77 'relative height' bmse001155 1 62 0.89 'relative height' bmse001155 1 63 0.85 'relative height' bmse001155 1 64 1.21 'relative height' bmse001155 1 65 0.91 'relative height' bmse001155 1 66 0.92 'relative height' bmse001155 1 67 0.65 'relative height' bmse001155 1 68 0.69 'relative height' bmse001155 1 69 1.22 'relative height' bmse001155 1 70 0.57 'relative height' bmse001155 1 71 0.59 'relative height' bmse001155 1 72 0.64 'relative height' bmse001155 1 73 0.49 'relative height' bmse001155 1 74 15.00 'relative height' bmse001155 1 75 14.90 'relative height' bmse001155 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 5.1150 bmse001155 1 2 1 5.1125 bmse001155 1 3 1 5.1098 bmse001155 1 4 1 5.1008 bmse001155 1 5 1 5.0982 bmse001155 1 6 1 5.0956 bmse001155 1 7 1 5.0867 bmse001155 1 8 1 5.0840 bmse001155 1 9 1 5.0814 bmse001155 1 10 1 3.7317 bmse001155 1 11 1 3.7197 bmse001155 1 12 1 3.7109 bmse001155 1 13 1 3.7054 bmse001155 1 14 1 3.6970 bmse001155 1 15 1 3.6884 bmse001155 1 16 1 3.6846 bmse001155 1 17 1 3.6752 bmse001155 1 18 1 3.6685 bmse001155 1 19 1 3.6610 bmse001155 1 20 1 3.6544 bmse001155 1 21 1 3.6400 bmse001155 1 22 1 2.0412 bmse001155 1 23 1 2.0257 bmse001155 1 24 1 2.0114 bmse001155 1 25 1 1.9941 bmse001155 1 26 1 1.9800 bmse001155 1 27 1 1.9629 bmse001155 1 28 1 1.9483 bmse001155 1 29 1 1.9335 bmse001155 1 30 1 1.7117 bmse001155 1 31 1 1.6840 bmse001155 1 32 1 1.6539 bmse001155 1 33 1 1.6428 bmse001155 1 34 1 1.6392 bmse001155 1 35 1 1.6278 bmse001155 1 36 1 1.6135 bmse001155 1 37 1 1.6054 bmse001155 1 38 1 1.5900 bmse001155 1 39 1 1.5790 bmse001155 1 40 1 1.5660 bmse001155 1 41 1 1.5529 bmse001155 1 42 1 1.5396 bmse001155 1 43 1 1.4225 bmse001155 1 44 1 1.4071 bmse001155 1 45 1 1.3955 bmse001155 1 46 1 1.3925 bmse001155 1 47 1 1.3810 bmse001155 1 48 1 1.3696 bmse001155 1 49 1 1.3626 bmse001155 1 50 1 1.3583 bmse001155 1 51 1 1.3552 bmse001155 1 52 1 1.3502 bmse001155 1 53 1 1.3427 bmse001155 1 54 1 1.3392 bmse001155 1 55 1 1.3358 bmse001155 1 56 1 1.3320 bmse001155 1 57 1 1.3234 bmse001155 1 58 1 1.3125 bmse001155 1 59 1 1.2637 bmse001155 1 60 1 1.2151 bmse001155 1 61 1 1.2032 bmse001155 1 62 1 1.1998 bmse001155 1 63 1 1.1963 bmse001155 1 64 1 1.1880 bmse001155 1 65 1 1.1844 bmse001155 1 66 1 1.1808 bmse001155 1 67 1 1.1768 bmse001155 1 68 1 1.1731 bmse001155 1 69 1 1.1691 bmse001155 1 70 1 1.1613 bmse001155 1 71 1 1.1576 bmse001155 1 72 1 1.1541 bmse001155 1 73 1 1.1423 bmse001155 1 74 1 0.9154 bmse001155 1 75 1 0.9023 bmse001155 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 bmse001155 _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 bmse001155 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 bmse001155 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001155 3 2 bmse001155 3 3 bmse001155 3 4 bmse001155 3 5 bmse001155 3 6 bmse001155 3 7 bmse001155 3 8 bmse001155 3 9 bmse001155 3 10 bmse001155 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 1.90 'relative height' bmse001155 3 2 3.18 'relative height' bmse001155 3 3 3.77 'relative height' bmse001155 3 4 4.60 'relative height' bmse001155 3 5 4.01 'relative height' bmse001155 3 6 3.29 'relative height' bmse001155 3 7 4.28 'relative height' bmse001155 3 8 4.55 'relative height' bmse001155 3 9 2.83 'relative height' bmse001155 3 10 2.09 'relative height' bmse001155 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 1 131.3049 bmse001155 3 2 1 124.6851 bmse001155 3 3 1 61.2085 bmse001155 3 4 1 39.8830 bmse001155 3 5 1 37.1950 bmse001155 3 6 1 29.1218 bmse001155 3 7 1 25.7402 bmse001155 3 8 1 25.4441 bmse001155 3 9 1 19.5073 bmse001155 3 10 1 17.6589 bmse001155 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 9 131.3049 1 8 1 1 1 BMET001155 C9 bmse001155 3 10 1 11 17.6589 1 10 1 1 1 BMET001155 C2 bmse001155 3 2 1 8 124.6851 1 7 1 1 1 BMET001155 C5 bmse001155 3 3 1 7 61.2085 1 6 1 1 1 BMET001155 C8 bmse001155 3 4 1 4 39.8830 1 3 1 1 1 BMET001155 C7 bmse001155 3 5 1 3 37.1950 1 2 1 1 1 BMET001155 C6 bmse001155 3 6 1 2 29.1218 1 1 1 1 1 BMET001155 C10 bmse001155 3 7 1 10 25.7402 1 9 1 1 1 BMET001155 C1 bmse001155 3 8 1 5 25.4441 1 4 1 1 1 BMET001155 C4 bmse001155 3 9 1 6 19.5073 1 5 1 1 1 BMET001155 C3 bmse001155 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 bmse001155 _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 bmse001155 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 bmse001155 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001155 4 2 bmse001155 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 15.00 'relative height' bmse001155 4 2 11.45 'relative height' bmse001155 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 1 124.7035 bmse001155 4 2 1 29.1401 bmse001155 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 bmse001155 _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 bmse001155 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 bmse001155 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001155 5 2 bmse001155 5 3 bmse001155 5 4 bmse001155 5 5 bmse001155 5 6 bmse001155 5 7 bmse001155 5 8 bmse001155 5 9 bmse001155 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 13.29 'relative height' bmse001155 5 2 -10.14 'relative height' bmse001155 5 3 -10.23 'relative height' bmse001155 5 4 -7.80 'relative height' bmse001155 5 5 15.00 'relative height' bmse001155 5 6 10.85 'relative height' bmse001155 5 7 -14.41 'relative height' bmse001155 5 8 12.95 'relative height' bmse001155 5 9 8.63 'relative height' bmse001155 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 1 124.6861 bmse001155 5 2 1 61.2100 bmse001155 5 3 1 39.8836 bmse001155 5 4 1 37.1981 bmse001155 5 5 1 29.1230 bmse001155 5 6 1 25.7408 bmse001155 5 7 1 25.4447 bmse001155 5 8 1 19.5114 bmse001155 5 9 1 17.6614 bmse001155 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 bmse001155 _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 bmse001155 6 2 H 1 'Full H' 13.3375 ppm bmse001155 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 bmse001155 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001155 6 2 bmse001155 6 3 bmse001155 6 4 bmse001155 6 5 bmse001155 6 6 bmse001155 6 7 bmse001155 6 8 bmse001155 6 9 bmse001155 6 10 bmse001155 6 11 bmse001155 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 103096.37 'absolute height' bmse001155 6 2 172900.65 'absolute height' bmse001155 6 3 87891.35 'absolute height' bmse001155 6 4 77864.17 'absolute height' bmse001155 6 5 77479.26 'absolute height' bmse001155 6 6 85903.47 'absolute height' bmse001155 6 7 58518.36 'absolute height' bmse001155 6 8 393945.97 'absolute height' bmse001155 6 9 92112.12 'absolute height' bmse001155 6 10 253511.75 'absolute height' bmse001155 6 11 405231.82 'absolute height' bmse001155 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 1 124.7052 bmse001155 6 1 2 5.0961 bmse001155 6 2 1 61.1942 bmse001155 6 2 2 3.6875 bmse001155 6 3 1 39.9258 bmse001155 6 3 2 1.6208 bmse001155 6 4 1 39.9258 bmse001155 6 4 2 1.3876 bmse001155 6 5 1 37.1664 bmse001155 6 5 2 1.1775 bmse001155 6 6 1 37.2095 bmse001155 6 6 2 1.3433 bmse001155 6 7 1 29.0605 bmse001155 6 7 2 1.5745 bmse001155 6 8 1 25.7405 bmse001155 6 8 2 1.6844 bmse001155 6 9 1 25.3956 bmse001155 6 9 2 1.9908 bmse001155 6 10 1 17.7208 bmse001155 6 10 2 1.6034 bmse001155 6 11 1 19.4455 bmse001155 6 11 2 0.9096 bmse001155 6 stop_ save_