######################### # 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 bmse001174 _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 bmse001174 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 bmse001174 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001174 1 2 bmse001174 1 3 bmse001174 1 4 bmse001174 1 5 bmse001174 1 6 bmse001174 1 7 bmse001174 1 8 bmse001174 1 9 bmse001174 1 10 bmse001174 1 11 bmse001174 1 12 bmse001174 1 13 bmse001174 1 14 bmse001174 1 15 bmse001174 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 4.40 'relative height' bmse001174 1 2 5.74 'relative height' bmse001174 1 3 15.00 'relative height' bmse001174 1 4 10.29 'relative height' bmse001174 1 5 3.52 'relative height' bmse001174 1 6 3.77 'relative height' bmse001174 1 7 11.32 'relative height' bmse001174 1 8 11.48 'relative height' bmse001174 1 9 3.80 'relative height' bmse001174 1 10 3.77 'relative height' bmse001174 1 11 11.08 'relative height' bmse001174 1 12 7.56 'relative height' bmse001174 1 13 7.87 'relative height' bmse001174 1 14 7.98 'relative height' bmse001174 1 15 7.58 'relative height' bmse001174 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 10.9002 bmse001174 1 2 1 9.6143 bmse001174 1 3 1 8.3273 bmse001174 1 4 1 7.3861 bmse001174 1 5 1 7.3823 bmse001174 1 6 1 7.3727 bmse001174 1 7 1 7.3689 bmse001174 1 8 1 6.8337 bmse001174 1 9 1 6.8298 bmse001174 1 10 1 6.8202 bmse001174 1 11 1 6.8164 bmse001174 1 12 1 6.3907 bmse001174 1 13 1 6.3865 bmse001174 1 14 1 6.2298 bmse001174 1 15 1 6.2256 bmse001174 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 bmse001174 _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 bmse001174 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 bmse001174 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001174 3 2 bmse001174 3 3 bmse001174 3 4 bmse001174 3 5 bmse001174 3 6 bmse001174 3 7 bmse001174 3 8 bmse001174 3 9 bmse001174 3 10 bmse001174 3 11 bmse001174 3 12 bmse001174 3 13 bmse001174 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 1.11 'relative height' bmse001174 3 2 1.34 'relative height' bmse001174 3 3 1.50 'relative height' bmse001174 3 4 1.24 'relative height' bmse001174 3 5 1.39 'relative height' bmse001174 3 6 1.35 'relative height' bmse001174 3 7 3.17 'relative height' bmse001174 3 8 1.12 'relative height' bmse001174 3 9 1.04 'relative height' bmse001174 3 10 4.19 'relative height' bmse001174 3 11 1.14 'relative height' bmse001174 3 12 1.47 'relative height' bmse001174 3 13 1.74 'relative height' bmse001174 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 1 180.2487 bmse001174 3 2 1 164.3006 bmse001174 3 3 1 162.0305 bmse001174 3 4 1 157.6154 bmse001174 3 5 1 157.4497 bmse001174 3 6 1 154.0399 bmse001174 3 7 1 130.2087 bmse001174 3 8 1 122.2996 bmse001174 3 9 1 121.2371 bmse001174 3 10 1 115.0878 bmse001174 3 11 1 104.4873 bmse001174 3 12 1 98.9939 bmse001174 3 13 1 93.6980 bmse001174 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 9 180.2487 1 4 1 1 1 BMET001174 C15 bmse001174 3 10 1 18 115.0878 1 13 1 1 1 BMET001174 C3 bmse001174 3 11 1 6 104.4873 1 1 1 1 1 BMET001174 C14 bmse001174 3 12 1 14 98.9939 1 9 1 1 1 BMET001174 C5 bmse001174 3 13 1 13 93.6980 1 8 1 1 1 BMET001174 C6 bmse001174 3 2 1 15 164.3006 1 10 1 1 1 BMET001174 C10 bmse001174 3 3 1 11 162.0305 1 6 1 1 1 BMET001174 C12 bmse001174 3 4 1 8 157.6154 1 3 1 1 1 BMET001174 C13 bmse001174 3 5 1 20 157.4497 1 15 1 1 1 BMET001174 C9 bmse001174 3 6 1 12 154.0399 1 7 1 1 1 BMET001174 C7 bmse001174 3 7 1 16 130.2087 1 11 1 1 1 BMET001174 C1 bmse001174 3 8 1 10 122.2996 1 5 1 1 1 BMET001174 C8 bmse001174 3 9 1 7 121.2371 1 2 1 1 1 BMET001174 C11 bmse001174 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 bmse001174 _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 bmse001174 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 bmse001174 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001174 4 2 bmse001174 4 3 bmse001174 4 4 bmse001174 4 5 bmse001174 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 3.50 'relative height' bmse001174 4 2 13.69 'relative height' bmse001174 4 3 15.00 'relative height' bmse001174 4 4 5.04 'relative height' bmse001174 4 5 5.20 'relative height' bmse001174 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 1 154.0443 bmse001174 4 2 1 130.2135 bmse001174 4 3 1 115.0895 bmse001174 4 4 1 98.9962 bmse001174 4 5 1 93.7008 bmse001174 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 bmse001174 _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 bmse001174 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 bmse001174 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001174 5 2 bmse001174 5 3 bmse001174 5 4 bmse001174 5 5 bmse001174 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 3.29 'relative height' bmse001174 5 2 12.82 'relative height' bmse001174 5 3 15.00 'relative height' bmse001174 5 4 4.26 'relative height' bmse001174 5 5 5.34 'relative height' bmse001174 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 1 154.0433 bmse001174 5 2 1 130.2128 bmse001174 5 3 1 115.0889 bmse001174 5 4 1 98.9955 bmse001174 5 5 1 93.6997 bmse001174 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 bmse001174 _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 bmse001174 6 2 H 1 'Full H' 12.99 ppm bmse001174 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 bmse001174 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001174 6 2 bmse001174 6 3 bmse001174 6 4 bmse001174 6 5 bmse001174 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 156223.27 'absolute height' bmse001174 6 2 350570.92 'absolute height' bmse001174 6 3 263736.35 'absolute height' bmse001174 6 4 227503.82 'absolute height' bmse001174 6 5 175680.46 'absolute height' bmse001174 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 1 154.0142 bmse001174 6 1 2 8.3215 bmse001174 6 2 1 130.1543 bmse001174 6 2 2 7.3747 bmse001174 6 3 1 115.0451 bmse001174 6 3 2 6.8231 bmse001174 6 4 1 99.0278 bmse001174 6 4 2 6.2238 bmse001174 6 5 1 93.7101 bmse001174 6 5 2 6.3880 bmse001174 6 stop_ save_