######################### # 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 bmse001136 _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 bmse001136 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 bmse001136 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001136 1 2 bmse001136 1 3 bmse001136 1 4 bmse001136 1 5 bmse001136 1 6 bmse001136 1 7 bmse001136 1 8 bmse001136 1 9 bmse001136 1 10 bmse001136 1 11 bmse001136 1 12 bmse001136 1 13 bmse001136 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 9562.49 'relative height' bmse001136 1 2 31150.48 'relative height' bmse001136 1 3 23451.45 'relative height' bmse001136 1 4 26336.53 'relative height' bmse001136 1 5 10040.86 'relative height' bmse001136 1 6 18192.79 'relative height' bmse001136 1 7 18673.29 'relative height' bmse001136 1 8 10876.83 'relative height' bmse001136 1 9 25454.28 'relative height' bmse001136 1 10 26584.28 'relative height' bmse001136 1 11 36722.71 'relative height' bmse001136 1 12 41638.87 'relative height' bmse001136 1 13 20002.13 'relative height' bmse001136 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 9.5674 bmse001136 1 2 1 9.2126 bmse001136 1 3 1 7.4055 bmse001136 1 4 1 7.3886 bmse001136 1 5 1 6.9484 bmse001136 1 6 1 6.9158 bmse001136 1 7 1 6.8342 bmse001136 1 8 1 6.8016 bmse001136 1 9 1 6.7627 bmse001136 1 10 1 6.7458 bmse001136 1 11 1 6.3858 bmse001136 1 12 1 6.3826 bmse001136 1 13 1 6.1164 bmse001136 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 bmse001136 _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 bmse001136 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 bmse001136 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001136 3 2 bmse001136 3 3 bmse001136 3 4 bmse001136 3 5 bmse001136 3 6 bmse001136 3 7 bmse001136 3 8 bmse001136 3 9 bmse001136 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 2.87 'relative height' bmse001136 3 2 1.14 'relative height' bmse001136 3 3 0.53 'relative height' bmse001136 3 4 1.05 'relative height' bmse001136 3 5 2.58 'relative height' bmse001136 3 6 0.77 'relative height' bmse001136 3 7 1.69 'relative height' bmse001136 3 8 1.25 'relative height' bmse001136 3 9 0.53 'relative height' bmse001136 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 1 158.3658 bmse001136 3 2 1 157.0758 bmse001136 3 3 1 139.1258 bmse001136 3 4 1 127.9159 bmse001136 3 5 1 127.7330 bmse001136 3 6 1 125.4883 bmse001136 3 7 1 115.3660 bmse001136 3 8 1 104.1337 bmse001136 3 9 1 101.5920 bmse001136 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 10 158.3658 1 7 1 1 1 BMET001136 C14 bmse001136 3 2 1 17 157.0758 1 14 1 1 1 BMET001136 C12 bmse001136 3 3 1 4 139.1258 1 1 1 1 1 BMET001136 C11 bmse001136 3 4 1 5 127.9159 1 2 1 1 1 BMET001136 C10 bmse001136 3 5 1 12 127.7330 1 9 1 1 1 BMET001136 C3 bmse001136 3 6 1 6 125.4883 1 3 1 1 1 BMET001136 C2 bmse001136 3 7 1 15 115.3660 1 12 1 1 1 BMET001136 C5 bmse001136 3 8 1 9 104.1337 1 6 1 1 1 BMET001136 C8 bmse001136 3 9 1 14 101.5920 1 11 1 1 1 BMET001136 C9 bmse001136 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 bmse001136 _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 bmse001136 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 bmse001136 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001136 4 2 bmse001136 4 3 bmse001136 4 4 bmse001136 4 5 bmse001136 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' bmse001136 4 2 3.50 'relative height' bmse001136 4 3 7.76 'relative height' bmse001136 4 4 6.06 'relative height' bmse001136 4 5 3.68 'relative height' bmse001136 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 1 127.7332 bmse001136 4 2 1 125.4876 bmse001136 4 3 1 115.3669 bmse001136 4 4 1 104.1317 bmse001136 4 5 1 101.5911 bmse001136 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 bmse001136 _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 bmse001136 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 bmse001136 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001136 5 2 bmse001136 5 3 bmse001136 5 4 bmse001136 5 5 bmse001136 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 15.00 'relative height' bmse001136 5 2 4.54 'relative height' bmse001136 5 3 12.90 'relative height' bmse001136 5 4 11.03 'relative height' bmse001136 5 5 3.38 'relative height' bmse001136 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 1 127.7332 bmse001136 5 2 1 125.4886 bmse001136 5 3 1 115.3682 bmse001136 5 4 1 104.1341 bmse001136 5 5 1 101.5903 bmse001136 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 bmse001136 _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 bmse001136 6 2 H 1 'Full H' 12.99 ppm bmse001136 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 bmse001136 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001136 6 2 bmse001136 6 3 bmse001136 6 4 bmse001136 6 5 bmse001136 6 6 bmse001136 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 150265.19 'absolute height' bmse001136 6 2 14243.19 'absolute height' bmse001136 6 3 16308.89 'absolute height' bmse001136 6 4 74746.27 'absolute height' bmse001136 6 5 357936.37 'absolute height' bmse001136 6 6 111141.97 'absolute height' bmse001136 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 1 127.7966 bmse001136 6 1 2 7.3938 bmse001136 6 2 1 127.6471 bmse001136 6 2 2 6.9141 bmse001136 6 3 1 125.3845 bmse001136 6 3 2 6.8396 bmse001136 6 4 1 115.2513 bmse001136 6 4 2 6.7598 bmse001136 6 5 1 104.1282 bmse001136 6 5 2 6.3848 bmse001136 6 6 1 101.4926 bmse001136 6 6 2 6.1150 bmse001136 6 stop_ save_