######################### # 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 bmse001101 _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 bmse001101 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 bmse001101 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 1 2 bmse001101 1 3 bmse001101 1 4 bmse001101 1 5 bmse001101 1 6 bmse001101 1 7 bmse001101 1 8 bmse001101 1 9 bmse001101 1 10 bmse001101 1 11 bmse001101 1 12 bmse001101 1 13 bmse001101 1 14 bmse001101 1 15 bmse001101 1 16 bmse001101 1 17 bmse001101 1 18 bmse001101 1 19 bmse001101 1 20 bmse001101 1 21 bmse001101 1 22 bmse001101 1 23 bmse001101 1 24 bmse001101 1 25 bmse001101 1 26 bmse001101 1 27 bmse001101 1 28 bmse001101 1 29 bmse001101 1 30 bmse001101 1 31 bmse001101 1 32 bmse001101 1 33 bmse001101 1 34 bmse001101 1 35 bmse001101 1 36 bmse001101 1 37 bmse001101 1 38 bmse001101 1 39 bmse001101 1 40 bmse001101 1 41 bmse001101 1 42 bmse001101 1 43 bmse001101 1 44 bmse001101 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 2.62 'relative height' bmse001101 1 2 3.74 'relative height' bmse001101 1 3 2.25 'relative height' bmse001101 1 4 2.29 'relative height' bmse001101 1 5 0.47 'relative height' bmse001101 1 6 0.99 'relative height' bmse001101 1 7 1.10 'relative height' bmse001101 1 8 0.81 'relative height' bmse001101 1 9 0.75 'relative height' bmse001101 1 10 0.47 'relative height' bmse001101 1 11 0.78 'relative height' bmse001101 1 12 0.41 'relative height' bmse001101 1 13 1.17 'relative height' bmse001101 1 14 1.19 'relative height' bmse001101 1 15 1.37 'relative height' bmse001101 1 16 1.28 'relative height' bmse001101 1 17 2.53 'relative height' bmse001101 1 18 2.52 'relative height' bmse001101 1 19 1.16 'relative height' bmse001101 1 20 1.16 'relative height' bmse001101 1 21 1.15 'relative height' bmse001101 1 22 1.10 'relative height' bmse001101 1 23 1.54 'relative height' bmse001101 1 24 1.58 'relative height' bmse001101 1 25 1.32 'relative height' bmse001101 1 26 1.38 'relative height' bmse001101 1 27 0.38 'relative height' bmse001101 1 28 0.36 'relative height' bmse001101 1 29 0.42 'relative height' bmse001101 1 30 0.42 'relative height' bmse001101 1 31 0.58 'relative height' bmse001101 1 32 1.40 'relative height' bmse001101 1 33 2.30 'relative height' bmse001101 1 34 0.58 'relative height' bmse001101 1 35 0.49 'relative height' bmse001101 1 36 1.37 'relative height' bmse001101 1 37 0.79 'relative height' bmse001101 1 38 0.93 'relative height' bmse001101 1 39 15.00 'relative height' bmse001101 1 40 0.65 'relative height' bmse001101 1 41 14.24 'relative height' bmse001101 1 42 14.40 'relative height' bmse001101 1 43 2.38 'relative height' bmse001101 1 44 2.31 'relative height' bmse001101 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 9.7495 bmse001101 1 2 1 9.4900 bmse001101 1 3 1 6.4700 bmse001101 1 4 1 6.4656 bmse001101 1 5 1 2.7521 bmse001101 1 6 1 2.7356 bmse001101 1 7 1 2.7128 bmse001101 1 8 1 2.6994 bmse001101 1 9 1 2.6886 bmse001101 1 10 1 2.6837 bmse001101 1 11 1 2.6747 bmse001101 1 12 1 2.6588 bmse001101 1 13 1 2.0172 bmse001101 1 14 1 1.9998 bmse001101 1 15 1 1.9904 bmse001101 1 16 1 1.9728 bmse001101 1 17 1 1.9160 bmse001101 1 18 1 1.9070 bmse001101 1 19 1 1.7745 bmse001101 1 20 1 1.7612 bmse001101 1 21 1 1.7497 bmse001101 1 22 1 1.7364 bmse001101 1 23 1 1.6057 bmse001101 1 24 1 1.6012 bmse001101 1 25 1 1.5788 bmse001101 1 26 1 1.5740 bmse001101 1 27 1 1.3331 bmse001101 1 28 1 1.2858 bmse001101 1 29 1 1.2535 bmse001101 1 30 1 1.2494 bmse001101 1 31 1 1.2391 bmse001101 1 32 1 1.2280 bmse001101 1 33 1 1.2031 bmse001101 1 34 1 1.1916 bmse001101 1 35 1 1.1863 bmse001101 1 36 1 1.1787 bmse001101 1 37 1 1.1685 bmse001101 1 38 1 1.1450 bmse001101 1 39 1 1.1282 bmse001101 1 40 1 1.1047 bmse001101 1 41 1 1.0762 bmse001101 1 42 1 1.0563 bmse001101 1 43 1 0.9542 bmse001101 1 44 1 0.9453 bmse001101 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 bmse001101 _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 bmse001101 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 bmse001101 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 3 2 bmse001101 3 3 bmse001101 3 4 bmse001101 3 5 bmse001101 3 6 bmse001101 3 7 bmse001101 3 8 bmse001101 3 9 bmse001101 3 10 bmse001101 3 11 bmse001101 3 12 bmse001101 3 13 bmse001101 3 14 bmse001101 3 15 bmse001101 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 0.93 'relative height' bmse001101 3 2 0.92 'relative height' bmse001101 3 3 0.90 'relative height' bmse001101 3 4 0.47 'relative height' bmse001101 3 5 1.10 'relative height' bmse001101 3 6 0.94 'relative height' bmse001101 3 7 0.98 'relative height' bmse001101 3 8 1.09 'relative height' bmse001101 3 9 0.77 'relative height' bmse001101 3 10 0.51 'relative height' bmse001101 3 11 0.58 'relative height' bmse001101 3 12 1.08 'relative height' bmse001101 3 13 1.09 'relative height' bmse001101 3 14 0.95 'relative height' bmse001101 3 15 1.07 'relative height' bmse001101 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 1 197.9964 bmse001101 3 2 1 192.4026 bmse001101 3 3 1 153.6777 bmse001101 3 4 1 140.3735 bmse001101 3 5 1 46.9555 bmse001101 3 6 1 45.6228 bmse001101 3 7 1 41.7876 bmse001101 3 8 1 39.6209 bmse001101 3 9 1 37.5475 bmse001101 3 10 1 34.5916 bmse001101 3 11 1 34.2686 bmse001101 3 12 1 31.6940 bmse001101 3 13 1 31.1728 bmse001101 3 14 1 26.9699 bmse001101 3 15 1 18.7082 bmse001101 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 14 197.9964 1 12 1 1 1 BMET001101 C9 bmse001101 3 10 1 4 34.5916 1 2 1 1 1 BMET001101 C15 bmse001101 3 11 1 3 34.2686 1 1 1 1 1 BMET001101 C14 bmse001101 3 14 1 6 26.9699 1 4 1 1 1 BMET001101 C8 bmse001101 3 15 1 12 18.7082 1 10 1 1 1 BMET001101 C3 bmse001101 3 2 1 17 192.4026 1 15 1 1 1 BMET001101 C7 bmse001101 3 3 1 13 153.6777 1 11 1 1 1 BMET001101 C4 bmse001101 3 4 1 11 140.3735 1 9 1 1 1 BMET001101 C11 bmse001101 3 5 1 10 46.9555 1 8 1 1 1 BMET001101 C5 bmse001101 3 6 1 8 45.6228 1 6 1 1 1 BMET001101 C6 bmse001101 3 7 1 5 41.7876 1 3 1 1 1 BMET001101 C12 bmse001101 3 8 1 7 39.6209 1 5 1 1 1 BMET001101 C10 bmse001101 3 9 1 9 37.5475 1 7 1 1 1 BMET001101 C13 bmse001101 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 bmse001101 _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' 236.77 ppm bmse001101 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 bmse001101 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 4 2 bmse001101 4 3 bmse001101 4 4 bmse001101 4 5 bmse001101 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 8.66 'relative height' bmse001101 4 2 9.40 'relative height' bmse001101 4 3 10.67 'relative height' bmse001101 4 4 15.00 'relative height' bmse001101 4 5 10.00 'relative height' bmse001101 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 1 197.9950 bmse001101 4 2 1 192.4016 bmse001101 4 3 1 153.6759 bmse001101 4 4 1 41.7867 bmse001101 4 5 1 39.6193 bmse001101 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 bmse001101 _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 bmse001101 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 bmse001101 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 5 2 bmse001101 5 3 bmse001101 5 4 bmse001101 5 5 bmse001101 5 6 bmse001101 5 7 bmse001101 5 8 bmse001101 5 9 bmse001101 5 10 bmse001101 5 11 bmse001101 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 5.82 'relative height' bmse001101 5 2 7.07 'relative height' bmse001101 5 3 8.97 'relative height' bmse001101 5 4 -13.80 'relative height' bmse001101 5 5 -13.18 'relative height' bmse001101 5 6 9.15 'relative height' bmse001101 5 7 9.76 'relative height' bmse001101 5 8 14.36 'relative height' bmse001101 5 9 15.00 'relative height' bmse001101 5 10 -12.03 'relative height' bmse001101 5 11 14.88 'relative height' bmse001101 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 1 197.9947 bmse001101 5 2 1 192.4011 bmse001101 5 3 1 153.6760 bmse001101 5 4 1 46.9533 bmse001101 5 5 1 45.6220 bmse001101 5 6 1 41.7857 bmse001101 5 7 1 39.6188 bmse001101 5 8 1 31.6921 bmse001101 5 9 1 31.1707 bmse001101 5 10 1 26.9695 bmse001101 5 11 1 18.7063 bmse001101 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 bmse001101 _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 bmse001101 6 2 H 1 'Full H' 12.99 ppm bmse001101 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 bmse001101 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001101 6 2 bmse001101 6 3 bmse001101 6 4 bmse001101 6 5 bmse001101 6 6 bmse001101 6 7 bmse001101 6 8 bmse001101 6 9 bmse001101 6 10 bmse001101 6 11 bmse001101 6 12 bmse001101 6 13 bmse001101 6 14 bmse001101 6 15 bmse001101 6 16 bmse001101 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 12277.59 'absolute height' bmse001101 6 2 13422.77 'absolute height' bmse001101 6 3 29015.73 'absolute height' bmse001101 6 4 29718.34 'absolute height' bmse001101 6 5 142195.26 'absolute height' bmse001101 6 6 71501.70 'absolute height' bmse001101 6 7 74072.88 'absolute height' bmse001101 6 8 57391.60 'absolute height' bmse001101 6 9 71859.13 'absolute height' bmse001101 6 10 46750.55 'absolute height' bmse001101 6 11 60122.58 'absolute height' bmse001101 6 12 234164.13 'absolute height' bmse001101 6 13 345323.08 'absolute height' bmse001101 6 14 18093.71 'absolute height' bmse001101 6 15 16135.63 'absolute height' bmse001101 6 16 270411.26 'absolute height' bmse001101 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 1 197.8422 bmse001101 6 1 2 9.7235 bmse001101 6 2 1 197.8422 bmse001101 6 2 2 9.7923 bmse001101 6 3 1 192.3529 bmse001101 6 3 2 9.4723 bmse001101 6 4 1 192.3301 bmse001101 6 4 2 9.5244 bmse001101 6 5 1 153.6610 bmse001101 6 5 2 6.4771 bmse001101 6 6 1 46.6674 bmse001101 6 6 2 1.5936 bmse001101 6 7 1 46.7387 bmse001101 6 7 2 2.0012 bmse001101 6 8 1 45.4552 bmse001101 6 8 2 1.2106 bmse001101 6 9 1 45.4552 bmse001101 6 9 2 1.7665 bmse001101 6 10 1 41.6406 bmse001101 6 10 2 2.6889 bmse001101 6 11 1 39.4658 bmse001101 6 11 2 2.7342 bmse001101 6 12 1 31.6523 bmse001101 6 12 2 1.0713 bmse001101 6 13 1 31.1116 bmse001101 6 13 2 1.0839 bmse001101 6 14 1 26.7859 bmse001101 6 14 2 0.9645 bmse001101 6 15 1 26.7027 bmse001101 6 15 2 1.9164 bmse001101 6 16 1 18.5505 bmse001101 6 16 2 1.1404 bmse001101 6 stop_ save_