######################### # 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 bmse001161 _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 bmse001161 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 bmse001161 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 1 2 bmse001161 1 3 bmse001161 1 4 bmse001161 1 5 bmse001161 1 6 bmse001161 1 7 bmse001161 1 8 bmse001161 1 9 bmse001161 1 10 bmse001161 1 11 bmse001161 1 12 bmse001161 1 13 bmse001161 1 14 bmse001161 1 15 bmse001161 1 16 bmse001161 1 17 bmse001161 1 18 bmse001161 1 19 bmse001161 1 20 bmse001161 1 21 bmse001161 1 22 bmse001161 1 23 bmse001161 1 24 bmse001161 1 25 bmse001161 1 26 bmse001161 1 27 bmse001161 1 28 bmse001161 1 29 bmse001161 1 30 bmse001161 1 31 bmse001161 1 32 bmse001161 1 33 bmse001161 1 34 bmse001161 1 35 bmse001161 1 36 bmse001161 1 37 bmse001161 1 38 bmse001161 1 39 bmse001161 1 40 bmse001161 1 41 bmse001161 1 42 bmse001161 1 43 bmse001161 1 44 bmse001161 1 45 bmse001161 1 46 bmse001161 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 2.79 'relative height' bmse001161 1 2 3.08 'relative height' bmse001161 1 3 3.25 'relative height' bmse001161 1 4 1.12 'relative height' bmse001161 1 5 1.30 'relative height' bmse001161 1 6 1.67 'relative height' bmse001161 1 7 1.60 'relative height' bmse001161 1 8 1.25 'relative height' bmse001161 1 9 1.18 'relative height' bmse001161 1 10 1.73 'relative height' bmse001161 1 11 1.77 'relative height' bmse001161 1 12 2.15 'relative height' bmse001161 1 13 1.97 'relative height' bmse001161 1 14 1.49 'relative height' bmse001161 1 15 1.27 'relative height' bmse001161 1 16 1.82 'relative height' bmse001161 1 17 1.69 'relative height' bmse001161 1 18 2.82 'relative height' bmse001161 1 19 2.21 'relative height' bmse001161 1 20 5.84 'relative height' bmse001161 1 21 2.78 'relative height' bmse001161 1 22 4.48 'relative height' bmse001161 1 23 3.37 'relative height' bmse001161 1 24 1.96 'relative height' bmse001161 1 25 1.63 'relative height' bmse001161 1 26 0.93 'relative height' bmse001161 1 27 1.81 'relative height' bmse001161 1 28 3.09 'relative height' bmse001161 1 29 1.62 'relative height' bmse001161 1 30 1.74 'relative height' bmse001161 1 31 1.69 'relative height' bmse001161 1 32 1.90 'relative height' bmse001161 1 33 4.77 'relative height' bmse001161 1 34 4.76 'relative height' bmse001161 1 35 1.05 'relative height' bmse001161 1 36 9.80 'relative height' bmse001161 1 37 7.64 'relative height' bmse001161 1 38 3.67 'relative height' bmse001161 1 39 2.59 'relative height' bmse001161 1 40 15.00 'relative height' bmse001161 1 41 13.93 'relative height' bmse001161 1 42 4.17 'relative height' bmse001161 1 43 6.77 'relative height' bmse001161 1 44 4.67 'relative height' bmse001161 1 45 5.24 'relative height' bmse001161 1 46 7.72 'relative height' bmse001161 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 5.4921 bmse001161 1 2 1 5.4890 bmse001161 1 3 1 5.4853 bmse001161 1 4 1 4.0878 bmse001161 1 5 1 4.0845 bmse001161 1 6 1 4.0809 bmse001161 1 7 1 4.0790 bmse001161 1 8 1 4.0757 bmse001161 1 9 1 4.0722 bmse001161 1 10 1 4.0663 bmse001161 1 11 1 4.0630 bmse001161 1 12 1 4.0593 bmse001161 1 13 1 4.0574 bmse001161 1 14 1 4.0541 bmse001161 1 15 1 4.0508 bmse001161 1 16 1 3.9342 bmse001161 1 17 1 3.9246 bmse001161 1 18 1 3.9107 bmse001161 1 19 1 3.8862 bmse001161 1 20 1 3.8623 bmse001161 1 21 1 3.8429 bmse001161 1 22 1 3.8261 bmse001161 1 23 1 3.8158 bmse001161 1 24 1 3.8017 bmse001161 1 25 1 3.7913 bmse001161 1 26 1 3.7793 bmse001161 1 27 1 3.5521 bmse001161 1 28 1 3.5341 bmse001161 1 29 1 3.5163 bmse001161 1 30 1 3.5140 bmse001161 1 31 1 3.4961 bmse001161 1 32 1 3.4849 bmse001161 1 33 1 3.3491 bmse001161 1 34 1 3.3472 bmse001161 1 35 1 3.3401 bmse001161 1 36 1 3.1358 bmse001161 1 37 1 3.1203 bmse001161 1 38 1 2.3314 bmse001161 1 39 1 2.3232 bmse001161 1 40 1 2.2756 bmse001161 1 41 1 2.2672 bmse001161 1 42 1 2.2605 bmse001161 1 43 1 1.9159 bmse001161 1 44 1 1.9033 bmse001161 1 45 1 1.8855 bmse001161 1 46 1 1.8704 bmse001161 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 bmse001161 _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 bmse001161 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 bmse001161 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 3 2 bmse001161 3 3 bmse001161 3 4 bmse001161 3 5 bmse001161 3 6 bmse001161 3 7 bmse001161 3 8 bmse001161 3 9 bmse001161 3 10 bmse001161 3 11 bmse001161 3 12 bmse001161 3 13 bmse001161 3 14 bmse001161 3 15 bmse001161 3 16 bmse001161 3 17 bmse001161 3 18 bmse001161 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 4.66 'relative height' bmse001161 3 2 3.91 'relative height' bmse001161 3 3 6.49 'relative height' bmse001161 3 4 5.94 'relative height' bmse001161 3 5 4.74 'relative height' bmse001161 3 6 3.70 'relative height' bmse001161 3 7 5.60 'relative height' bmse001161 3 8 3.17 'relative height' bmse001161 3 9 3.11 'relative height' bmse001161 3 10 5.67 'relative height' bmse001161 3 11 14.84 'relative height' bmse001161 3 12 8.30 'relative height' bmse001161 3 13 8.62 'relative height' bmse001161 3 14 13.43 'relative height' bmse001161 3 15 8.23 'relative height' bmse001161 3 16 7.43 'relative height' bmse001161 3 17 15.00 'relative height' bmse001161 3 18 10.57 'relative height' bmse001161 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 1 176.5133 bmse001161 3 2 1 175.9733 bmse001161 3 3 1 174.6498 bmse001161 3 4 1 152.5812 bmse001161 3 5 1 151.6493 bmse001161 3 6 1 146.8941 bmse001161 3 7 1 107.5240 bmse001161 3 8 1 99.5962 bmse001161 3 9 1 97.6496 bmse001161 3 10 1 92.8899 bmse001161 3 11 1 74.2137 bmse001161 3 12 1 73.0224 bmse001161 3 13 1 72.9470 bmse001161 3 14 1 63.2864 bmse001161 3 15 1 57.1689 bmse001161 3 16 1 36.6910 bmse001161 3 17 1 24.8536 bmse001161 3 18 1 24.3596 bmse001161 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 21 176.5133 1 7 1 1 1 BMET001161 C21 bmse001161 3 10 1 19 92.8899 1 5 1 1 1 BMET001161 C19 bmse001161 3 11 1 18 74.2137 1 4 1 1 1 BMET001161 C18 bmse001161 3 12 1 16 73.0224 1 2 1 1 1 BMET001161 C16 bmse001161 3 13 1 17 72.9470 1 3 1 1 1 BMET001161 C17 bmse001161 3 14 1 . 63.2864 . . 1 1 1 BMET001161 C14 bmse001161 3 15 1 15 57.1689 1 1 1 1 1 BMET001161 C15 bmse001161 3 16 1 28 36.6910 1 14 1 1 1 BMET001161 C28 bmse001161 3 17 1 31 24.8536 1 17 1 1 1 BMET001161 C31 bmse001161 3 18 1 32 24.3596 1 18 1 1 1 BMET001161 C32 bmse001161 3 2 1 30 175.9733 1 16 1 1 1 BMET001161 C30 bmse001161 3 3 1 29 174.6498 1 15 1 1 1 BMET001161 C29 bmse001161 3 4 1 25 152.5812 1 11 1 1 1 BMET001161 C25 bmse001161 3 5 1 26 151.6493 1 12 1 1 1 BMET001161 C26 bmse001161 3 6 1 22 146.8941 1 8 1 1 1 BMET001161 C22 bmse001161 3 7 1 23 107.5240 1 9 1 1 1 BMET001161 C23 bmse001161 3 8 1 24 99.5962 1 10 1 1 1 BMET001161 C24 bmse001161 3 9 1 27 97.6496 1 13 1 1 1 BMET001161 C27 bmse001161 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 bmse001161 _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 bmse001161 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 bmse001161 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 4 2 bmse001161 4 3 bmse001161 4 4 bmse001161 4 5 bmse001161 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 5.62 'relative height' bmse001161 4 2 15.00 'relative height' bmse001161 4 3 7.95 'relative height' bmse001161 4 4 8.04 'relative height' bmse001161 4 5 6.73 'relative height' bmse001161 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 92.8186 bmse001161 4 2 1 74.2018 bmse001161 4 3 1 73.0098 bmse001161 4 4 1 72.9371 bmse001161 4 5 1 57.1600 bmse001161 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 bmse001161 _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 bmse001161 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 bmse001161 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 5 2 bmse001161 5 3 bmse001161 5 4 bmse001161 5 5 bmse001161 5 6 bmse001161 5 7 bmse001161 5 8 bmse001161 5 9 bmse001161 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 5.21 'relative height' bmse001161 5 2 15.00 'relative height' bmse001161 5 3 7.89 'relative height' bmse001161 5 4 7.79 'relative height' bmse001161 5 5 -14.56 'relative height' bmse001161 5 6 7.31 'relative height' bmse001161 5 7 6.87 'relative height' bmse001161 5 8 12.69 'relative height' bmse001161 5 9 6.24 'relative height' bmse001161 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 92.8256 bmse001161 5 2 1 74.2094 bmse001161 5 3 1 73.0174 bmse001161 5 4 1 72.9446 bmse001161 5 5 1 63.2826 bmse001161 5 6 1 57.1677 bmse001161 5 7 1 36.6948 bmse001161 5 8 1 24.8511 bmse001161 5 9 1 24.3557 bmse001161 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 bmse001161 _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 bmse001161 6 2 H 1 'Full H' 13.3375 ppm bmse001161 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 bmse001161 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001161 6 2 bmse001161 6 3 bmse001161 6 4 bmse001161 6 5 bmse001161 6 6 bmse001161 6 7 bmse001161 6 8 bmse001161 6 9 bmse001161 6 10 bmse001161 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 141428.82 'absolute height' bmse001161 6 2 116671.35 'absolute height' bmse001161 6 3 106769.74 'absolute height' bmse001161 6 4 90120.73 'absolute height' bmse001161 6 5 96746.14 'absolute height' bmse001161 6 6 114084.53 'absolute height' bmse001161 6 7 119099.85 'absolute height' bmse001161 6 8 348422.52 'absolute height' bmse001161 6 9 174222.79 'absolute height' bmse001161 6 10 336654.61 'absolute height' bmse001161 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 92.7991 bmse001161 6 1 2 5.4824 bmse001161 6 2 1 74.2048 bmse001161 6 2 2 3.9106 bmse001161 6 3 1 72.9931 bmse001161 6 3 2 3.5264 bmse001161 6 4 1 72.9931 bmse001161 6 4 2 3.8386 bmse001161 6 5 1 63.3964 bmse001161 6 5 2 3.8043 bmse001161 6 6 1 63.3964 bmse001161 6 6 2 3.8592 bmse001161 6 7 1 57.2894 bmse001161 6 7 2 4.0581 bmse001161 6 8 1 36.7404 bmse001161 6 8 2 3.1309 bmse001161 6 9 1 24.3787 bmse001161 6 9 2 1.8950 bmse001161 6 10 1 25.0190 bmse001161 6 10 2 2.2731 bmse001161 6 stop_ save_