######################### # 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 bmse001114 _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 bmse001114 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 bmse001114 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001114 1 2 bmse001114 1 3 bmse001114 1 4 bmse001114 1 5 bmse001114 1 6 bmse001114 1 7 bmse001114 1 8 bmse001114 1 9 bmse001114 1 10 bmse001114 1 11 bmse001114 1 12 bmse001114 1 13 bmse001114 1 14 bmse001114 1 15 bmse001114 1 16 bmse001114 1 17 bmse001114 1 18 bmse001114 1 19 bmse001114 1 20 bmse001114 1 21 bmse001114 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 3.63 'relative height' bmse001114 1 2 2.36 'relative height' bmse001114 1 3 3.80 'relative height' bmse001114 1 4 14.12 'relative height' bmse001114 1 5 5.04 'relative height' bmse001114 1 6 2.45 'relative height' bmse001114 1 7 1.90 'relative height' bmse001114 1 8 2.95 'relative height' bmse001114 1 9 1.24 'relative height' bmse001114 1 10 1.39 'relative height' bmse001114 1 11 3.17 'relative height' bmse001114 1 12 2.91 'relative height' bmse001114 1 13 2.97 'relative height' bmse001114 1 14 3.39 'relative height' bmse001114 1 15 3.08 'relative height' bmse001114 1 16 3.10 'relative height' bmse001114 1 17 3.17 'relative height' bmse001114 1 18 1.39 'relative height' bmse001114 1 19 1.15 'relative height' bmse001114 1 20 6.62 'relative height' bmse001114 1 21 6.16 'relative height' bmse001114 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 7.9877 bmse001114 1 2 1 7.9853 bmse001114 1 3 1 7.9733 bmse001114 1 4 1 7.6978 bmse001114 1 5 1 7.6661 bmse001114 1 6 1 7.5722 bmse001114 1 7 1 7.5595 bmse001114 1 8 1 7.5574 bmse001114 1 9 1 7.3441 bmse001114 1 10 1 7.3416 bmse001114 1 11 1 7.3298 bmse001114 1 12 1 7.3275 bmse001114 1 13 1 7.3145 bmse001114 1 14 1 7.3102 bmse001114 1 15 1 7.3065 bmse001114 1 16 1 7.2938 bmse001114 1 17 1 7.2916 bmse001114 1 18 1 7.2796 bmse001114 1 19 1 7.2772 bmse001114 1 20 1 6.5121 bmse001114 1 21 1 6.4797 bmse001114 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 bmse001114 _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 bmse001114 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 bmse001114 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001114 3 2 bmse001114 3 3 bmse001114 3 4 bmse001114 3 5 bmse001114 3 6 bmse001114 3 7 bmse001114 3 8 bmse001114 3 9 bmse001114 3 10 bmse001114 3 11 bmse001114 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 5.61 'relative height' bmse001114 3 2 6.81 'relative height' bmse001114 3 3 8.16 'relative height' bmse001114 3 4 10.61 'relative height' bmse001114 3 5 4.93 'relative height' bmse001114 3 6 8.05 'relative height' bmse001114 3 7 10.44 'relative height' bmse001114 3 8 15.00 'relative height' bmse001114 3 9 8.94 'relative height' bmse001114 3 10 9.00 'relative height' bmse001114 3 11 4.36 'relative height' bmse001114 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 1 179.8471 bmse001114 3 2 1 139.9060 bmse001114 3 3 1 138.1323 bmse001114 3 4 1 132.5273 bmse001114 3 5 1 127.4108 bmse001114 3 6 1 125.6452 bmse001114 3 7 1 123.7338 bmse001114 3 8 1 122.7213 bmse001114 3 9 1 121.2571 bmse001114 3 10 1 115.1825 bmse001114 3 11 1 114.5499 bmse001114 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 14 179.8471 1 11 1 1 1 BMET001114 C11 bmse001114 3 10 1 9 115.1825 1 6 1 1 1 BMET001114 C4 bmse001114 3 11 1 6 114.5499 1 3 1 1 1 BMET001114 C8 bmse001114 3 2 1 5 139.9060 1 2 1 1 1 BMET001114 C10 bmse001114 3 3 1 10 138.1323 1 7 1 1 1 BMET001114 C5 bmse001114 3 4 1 7 132.5273 1 4 1 1 1 BMET001114 C7 bmse001114 3 5 1 4 127.4108 1 1 1 1 1 BMET001114 C9 bmse001114 3 6 1 12 125.6452 1 9 1 1 1 BMET001114 C2 bmse001114 3 7 1 8 123.7338 1 5 1 1 1 BMET001114 C3 bmse001114 3 8 1 11 122.7213 1 8 1 1 1 BMET001114 C1 bmse001114 3 9 1 13 121.2571 1 10 1 1 1 BMET001114 C6 bmse001114 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 bmse001114 _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 bmse001114 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 bmse001114 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001114 4 2 bmse001114 4 3 bmse001114 4 4 bmse001114 4 5 bmse001114 4 6 bmse001114 4 7 bmse001114 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 9.84 'relative height' bmse001114 4 2 8.43 'relative height' bmse001114 4 3 9.56 'relative height' bmse001114 4 4 14.39 'relative height' bmse001114 4 5 15.00 'relative height' bmse001114 4 6 10.78 'relative height' bmse001114 4 7 10.53 'relative height' bmse001114 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 1 138.1367 bmse001114 4 2 1 132.5285 bmse001114 4 3 1 125.6419 bmse001114 4 4 1 123.7335 bmse001114 4 5 1 122.7217 bmse001114 4 6 1 121.2477 bmse001114 4 7 1 115.1777 bmse001114 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 bmse001114 _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 bmse001114 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 bmse001114 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001114 5 2 bmse001114 5 3 bmse001114 5 4 bmse001114 5 5 bmse001114 5 6 bmse001114 5 7 bmse001114 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 9.12 'relative height' bmse001114 5 2 8.80 'relative height' bmse001114 5 3 11.33 'relative height' bmse001114 5 4 15.00 'relative height' bmse001114 5 5 13.18 'relative height' bmse001114 5 6 10.67 'relative height' bmse001114 5 7 12.24 'relative height' bmse001114 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 1 138.1371 bmse001114 5 2 1 132.5287 bmse001114 5 3 1 125.6416 bmse001114 5 4 1 123.7335 bmse001114 5 5 1 122.7217 bmse001114 5 6 1 121.2475 bmse001114 5 7 1 115.1771 bmse001114 5 stop_ save_