######################### # 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 bmse001124 _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 bmse001124 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 bmse001124 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001124 1 2 bmse001124 1 3 bmse001124 1 4 bmse001124 1 5 bmse001124 1 6 bmse001124 1 7 bmse001124 1 8 bmse001124 1 9 bmse001124 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 10.04 'relative height' bmse001124 1 2 10.46 'relative height' bmse001124 1 3 10.69 'relative height' bmse001124 1 4 10.39 'relative height' bmse001124 1 5 15.00 'relative height' bmse001124 1 6 7.57 'relative height' bmse001124 1 7 7.70 'relative height' bmse001124 1 8 7.61 'relative height' bmse001124 1 9 7.35 'relative height' bmse001124 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 7.9284 bmse001124 1 2 1 7.9108 bmse001124 1 3 1 6.9261 bmse001124 1 4 1 6.9085 bmse001124 1 5 1 6.7804 bmse001124 1 6 1 6.4769 bmse001124 1 7 1 6.4729 bmse001124 1 8 1 6.1883 bmse001124 1 9 1 6.1842 bmse001124 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 bmse001124 _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 bmse001124 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 bmse001124 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001124 3 2 bmse001124 3 3 bmse001124 3 4 bmse001124 3 5 bmse001124 3 6 bmse001124 3 7 bmse001124 3 8 bmse001124 3 9 bmse001124 3 10 bmse001124 3 11 bmse001124 3 12 bmse001124 3 13 bmse001124 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 0.78 'relative height' bmse001124 3 2 1.22 'relative height' bmse001124 3 3 1.14 'relative height' bmse001124 3 4 1.45 'relative height' bmse001124 3 5 0.87 'relative height' bmse001124 3 6 0.68 'relative height' bmse001124 3 7 1.97 'relative height' bmse001124 3 8 0.73 'relative height' bmse001124 3 9 2.13 'relative height' bmse001124 3 10 0.74 'relative height' bmse001124 3 11 0.96 'relative height' bmse001124 3 12 0.76 'relative height' bmse001124 3 13 1.33 'relative height' bmse001124 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 1 181.7984 bmse001124 3 2 1 164.1675 bmse001124 3 3 1 163.7561 bmse001124 3 4 1 161.4868 bmse001124 3 5 1 161.2070 bmse001124 3 6 1 157.3354 bmse001124 3 7 1 128.5221 bmse001124 3 8 1 121.1968 bmse001124 3 9 1 115.9868 bmse001124 3 10 1 103.7305 bmse001124 3 11 1 102.8626 bmse001124 3 12 1 98.8636 bmse001124 3 13 1 93.9989 bmse001124 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 8 181.7984 1 3 1 1 1 BMET001124 C12 bmse001124 3 10 1 6 103.7305 1 1 1 1 1 BMET001124 C15 bmse001124 3 11 1 11 102.8626 1 6 1 1 1 BMET001124 C7 bmse001124 3 12 1 15 98.8636 1 10 1 1 1 BMET001124 C5 bmse001124 3 13 1 12 93.9989 1 7 1 1 1 BMET001124 C6 bmse001124 3 2 1 14 164.1675 1 9 1 1 1 BMET001124 C10 bmse001124 3 3 1 9 163.7561 1 4 1 1 1 BMET001124 C13 bmse001124 3 4 1 10 161.4868 1 5 1 1 1 BMET001124 C11 bmse001124 3 5 1 20 161.2070 1 15 1 1 1 BMET001124 C9 bmse001124 3 6 1 7 157.3354 1 2 1 1 1 BMET001124 C14 bmse001124 3 7 1 16 128.5221 1 11 1 1 1 BMET001124 C1 bmse001124 3 8 1 13 121.1968 1 8 1 1 1 BMET001124 C8 bmse001124 3 9 1 18 115.9868 1 13 1 1 1 BMET001124 C3 bmse001124 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 bmse001124 _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 bmse001124 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 bmse001124 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001124 4 2 bmse001124 4 3 bmse001124 4 4 bmse001124 4 5 bmse001124 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 12.79 'relative height' bmse001124 4 2 15.00 'relative height' bmse001124 4 3 6.49 'relative height' bmse001124 4 4 4.88 'relative height' bmse001124 4 5 6.34 'relative height' bmse001124 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 1 128.5497 bmse001124 4 2 1 116.0124 bmse001124 4 3 1 102.8889 bmse001124 4 4 1 98.8907 bmse001124 4 5 1 94.0243 bmse001124 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 bmse001124 _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 bmse001124 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 bmse001124 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001124 5 2 bmse001124 5 3 bmse001124 5 4 bmse001124 5 5 bmse001124 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 12.42 'relative height' bmse001124 5 2 15.00 'relative height' bmse001124 5 3 6.52 'relative height' bmse001124 5 4 4.62 'relative height' bmse001124 5 5 6.71 'relative height' bmse001124 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 1 128.5486 bmse001124 5 2 1 116.0114 bmse001124 5 3 1 102.8878 bmse001124 5 4 1 98.8890 bmse001124 5 5 1 94.0230 bmse001124 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 bmse001124 _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 bmse001124 6 2 H 1 'Full H' 12.99 ppm bmse001124 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 bmse001124 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001124 6 2 bmse001124 6 3 bmse001124 6 4 bmse001124 6 5 bmse001124 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 307792.01 'absolute height' bmse001124 6 2 345904.48 'absolute height' bmse001124 6 3 209986.08 'absolute height' bmse001124 6 4 231510.13 'absolute height' bmse001124 6 5 202269.35 'absolute height' bmse001124 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 1 128.5531 bmse001124 6 1 2 7.9311 bmse001124 6 2 1 115.8839 bmse001124 6 2 2 6.9282 bmse001124 6 3 1 102.7359 bmse001124 6 3 2 6.7856 bmse001124 6 4 1 98.7410 bmse001124 6 4 2 6.1976 bmse001124 6 5 1 93.8269 bmse001124 6 5 2 6.4827 bmse001124 6 stop_ save_