######################### # 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 bmse001130 _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 bmse001130 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 bmse001130 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 1 2 bmse001130 1 3 bmse001130 1 4 bmse001130 1 5 bmse001130 1 6 bmse001130 1 7 bmse001130 1 8 bmse001130 1 9 bmse001130 1 10 bmse001130 1 11 bmse001130 1 12 bmse001130 1 13 bmse001130 1 14 bmse001130 1 15 bmse001130 1 16 bmse001130 1 17 bmse001130 1 18 bmse001130 1 19 bmse001130 1 20 bmse001130 1 21 bmse001130 1 22 bmse001130 1 23 bmse001130 1 24 bmse001130 1 25 bmse001130 1 26 bmse001130 1 27 bmse001130 1 28 bmse001130 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 1.29 'relative height' bmse001130 1 2 1.19 'relative height' bmse001130 1 3 0.98 'relative height' bmse001130 1 4 1.84 'relative height' bmse001130 1 5 1.16 'relative height' bmse001130 1 6 0.91 'relative height' bmse001130 1 7 2.27 'relative height' bmse001130 1 8 1.92 'relative height' bmse001130 1 9 1.99 'relative height' bmse001130 1 10 3.00 'relative height' bmse001130 1 11 0.96 'relative height' bmse001130 1 12 1.43 'relative height' bmse001130 1 13 1.42 'relative height' bmse001130 1 14 1.41 'relative height' bmse001130 1 15 1.39 'relative height' bmse001130 1 16 1.39 'relative height' bmse001130 1 17 1.39 'relative height' bmse001130 1 18 1.29 'relative height' bmse001130 1 19 1.28 'relative height' bmse001130 1 20 15.00 'relative height' bmse001130 1 21 1.39 'relative height' bmse001130 1 22 13.37 'relative height' bmse001130 1 23 2.11 'relative height' bmse001130 1 24 2.10 'relative height' bmse001130 1 25 3.59 'relative height' bmse001130 1 26 0.48 'relative height' bmse001130 1 27 6.47 'relative height' bmse001130 1 28 6.45 'relative height' bmse001130 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 4.8558 bmse001130 1 2 1 4.7446 bmse001130 1 3 1 4.3520 bmse001130 1 4 1 4.3313 bmse001130 1 5 1 4.3107 bmse001130 1 6 1 4.0517 bmse001130 1 7 1 4.0321 bmse001130 1 8 1 4.0124 bmse001130 1 9 1 4.0022 bmse001130 1 10 1 3.9824 bmse001130 1 11 1 3.9630 bmse001130 1 12 1 3.4397 bmse001130 1 13 1 3.4350 bmse001130 1 14 1 3.4177 bmse001130 1 15 1 3.4129 bmse001130 1 16 1 3.2184 bmse001130 1 17 1 3.2138 bmse001130 1 18 1 3.1986 bmse001130 1 19 1 3.1939 bmse001130 1 20 1 2.8223 bmse001130 1 21 1 2.8056 bmse001130 1 22 1 2.7923 bmse001130 1 23 1 1.8633 bmse001130 1 24 1 1.8588 bmse001130 1 25 1 1.8476 bmse001130 1 26 1 1.2720 bmse001130 1 27 1 1.2569 bmse001130 1 28 1 1.2445 bmse001130 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 bmse001130 _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' 248.61 ppm bmse001130 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 bmse001130 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 3 2 bmse001130 3 3 bmse001130 3 4 bmse001130 3 5 bmse001130 3 6 bmse001130 3 7 bmse001130 3 8 bmse001130 3 9 bmse001130 3 10 bmse001130 3 11 bmse001130 3 12 bmse001130 3 13 bmse001130 3 14 bmse001130 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 7.03 'relative height' bmse001130 3 2 8.49 'relative height' bmse001130 3 3 12.07 'relative height' bmse001130 3 4 7.61 'relative height' bmse001130 3 5 7.64 'relative height' bmse001130 3 6 8.78 'relative height' bmse001130 3 7 8.93 'relative height' bmse001130 3 8 6.65 'relative height' bmse001130 3 9 7.85 'relative height' bmse001130 3 10 8.45 'relative height' bmse001130 3 11 4.74 'relative height' bmse001130 3 12 15.00 'relative height' bmse001130 3 13 14.15 'relative height' bmse001130 3 14 13.70 'relative height' bmse001130 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 96.2956 bmse001130 3 2 1 96.2404 bmse001130 3 3 1 94.4729 bmse001130 3 4 1 72.7548 bmse001130 3 5 1 71.0787 bmse001130 3 6 1 68.9398 bmse001130 3 7 1 68.5676 bmse001130 3 8 1 64.4348 bmse001130 3 9 1 62.7781 bmse001130 3 10 1 61.4349 bmse001130 3 11 1 44.1708 bmse001130 3 12 1 33.7470 bmse001130 3 13 1 33.2918 bmse001130 3 14 1 22.3576 bmse001130 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 17 96.2956 1 8 1 1 1 BMET001130 C13 bmse001130 3 11 1 20 44.1708 1 11 1 1 1 BMET001130 C4 bmse001130 3 14 1 23 22.3576 1 14 1 1 1 BMET001130 C1 bmse001130 3 2 1 18 96.2404 1 9 1 1 1 BMET001130 C6 bmse001130 3 3 1 16 94.4729 1 7 1 1 1 BMET001130 C14 bmse001130 3 5 1 19 71.0787 1 10 1 1 1 BMET001130 C5 bmse001130 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 bmse001130 _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 bmse001130 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 bmse001130 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 4 2 bmse001130 4 3 bmse001130 4 4 bmse001130 4 5 bmse001130 4 6 bmse001130 4 7 bmse001130 4 8 bmse001130 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' bmse001130 4 2 14.29 'relative height' bmse001130 4 3 10.95 'relative height' bmse001130 4 4 12.24 'relative height' bmse001130 4 5 11.79 'relative height' bmse001130 4 6 12.79 'relative height' bmse001130 4 7 12.98 'relative height' bmse001130 4 8 12.36 'relative height' bmse001130 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 96.3024 bmse001130 4 2 1 72.7585 bmse001130 4 3 1 71.0859 bmse001130 4 4 1 68.9442 bmse001130 4 5 1 68.5727 bmse001130 4 6 1 64.4399 bmse001130 4 7 1 62.7781 bmse001130 4 8 1 61.4406 bmse001130 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 bmse001130 _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 bmse001130 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 bmse001130 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 5 2 bmse001130 5 3 bmse001130 5 4 bmse001130 5 5 bmse001130 5 6 bmse001130 5 7 bmse001130 5 8 bmse001130 5 9 bmse001130 5 10 bmse001130 5 11 bmse001130 5 12 bmse001130 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 9.78 'relative height' bmse001130 5 2 9.54 'relative height' bmse001130 5 3 7.23 'relative height' bmse001130 5 4 8.49 'relative height' bmse001130 5 5 7.34 'relative height' bmse001130 5 6 7.95 'relative height' bmse001130 5 7 8.13 'relative height' bmse001130 5 8 7.60 'relative height' bmse001130 5 9 -5.68 'relative height' bmse001130 5 10 13.83 'relative height' bmse001130 5 11 15.00 'relative height' bmse001130 5 12 7.56 'relative height' bmse001130 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 96.3031 bmse001130 5 2 1 72.7589 bmse001130 5 3 1 71.0863 bmse001130 5 4 1 68.9445 bmse001130 5 5 1 68.5728 bmse001130 5 6 1 64.4400 bmse001130 5 7 1 62.7781 bmse001130 5 8 1 61.4405 bmse001130 5 9 1 44.1770 bmse001130 5 10 1 33.7501 bmse001130 5 11 1 33.2950 bmse001130 5 12 1 22.3621 bmse001130 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 bmse001130 _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 bmse001130 6 2 H 1 'Full H' 12.99 ppm bmse001130 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 bmse001130 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001130 6 2 bmse001130 6 3 bmse001130 6 4 bmse001130 6 5 bmse001130 6 6 bmse001130 6 7 bmse001130 6 8 bmse001130 6 9 bmse001130 6 10 bmse001130 6 11 bmse001130 6 12 bmse001130 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 181357.89 'absolute height' bmse001130 6 2 108307.44 'absolute height' bmse001130 6 3 120209.83 'absolute height' bmse001130 6 4 90399.68 'absolute height' bmse001130 6 5 125337.99 'absolute height' bmse001130 6 6 140193.64 'absolute height' bmse001130 6 7 186741.01 'absolute height' bmse001130 6 8 126432.37 'absolute height' bmse001130 6 9 199513.77 'absolute height' bmse001130 6 10 557927.13 'absolute height' bmse001130 6 11 447283.19 'absolute height' bmse001130 6 12 424101.32 'absolute height' bmse001130 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 96.3538 bmse001130 6 1 2 4.8483 bmse001130 6 2 1 72.8039 bmse001130 6 2 2 4.0131 bmse001130 6 3 1 71.2336 bmse001130 6 3 2 3.9780 bmse001130 6 4 1 69.0811 bmse001130 6 4 2 3.9768 bmse001130 6 5 1 68.6615 bmse001130 6 5 2 4.3231 bmse001130 6 6 1 64.4753 bmse001130 6 6 2 3.2033 bmse001130 6 7 1 62.8138 bmse001130 6 7 2 4.7370 bmse001130 6 8 1 61.5215 bmse001130 6 8 2 3.4237 bmse001130 6 9 1 44.2440 bmse001130 6 9 2 1.8500 bmse001130 6 10 1 33.7055 bmse001130 6 10 2 2.8064 bmse001130 6 11 1 33.2728 bmse001130 6 11 2 2.7806 bmse001130 6 12 1 22.3082 bmse001130 6 12 2 1.2448 bmse001130 6 stop_ save_