######################### # 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 bmse001159 _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 bmse001159 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 bmse001159 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001159 1 2 bmse001159 1 3 bmse001159 1 4 bmse001159 1 5 bmse001159 1 6 bmse001159 1 7 bmse001159 1 8 bmse001159 1 9 bmse001159 1 10 bmse001159 1 11 bmse001159 1 12 bmse001159 1 13 bmse001159 1 14 bmse001159 1 15 bmse001159 1 16 bmse001159 1 17 bmse001159 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 5.26 'relative height' bmse001159 1 2 6.13 'relative height' bmse001159 1 3 5.76 'relative height' bmse001159 1 4 5.97 'relative height' bmse001159 1 5 6.53 'relative height' bmse001159 1 6 6.89 'relative height' bmse001159 1 7 2.07 'relative height' bmse001159 1 8 12.03 'relative height' bmse001159 1 9 5.59 'relative height' bmse001159 1 10 6.50 'relative height' bmse001159 1 11 6.47 'relative height' bmse001159 1 12 7.24 'relative height' bmse001159 1 13 4.24 'relative height' bmse001159 1 14 3.74 'relative height' bmse001159 1 15 4.12 'relative height' bmse001159 1 16 3.75 'relative height' bmse001159 1 17 15.00 'relative height' bmse001159 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 8.0659 bmse001159 1 2 1 8.0631 bmse001159 1 3 1 8.0508 bmse001159 1 4 1 8.0469 bmse001159 1 5 1 7.8980 bmse001159 1 6 1 7.8806 bmse001159 1 7 1 7.5842 bmse001159 1 8 1 7.5726 bmse001159 1 9 1 7.5692 bmse001159 1 10 1 7.5574 bmse001159 1 11 1 7.0081 bmse001159 1 12 1 7.0037 bmse001159 1 13 1 6.9421 bmse001159 1 14 1 6.9376 bmse001159 1 15 1 6.9247 bmse001159 1 16 1 6.9203 bmse001159 1 17 1 6.9044 bmse001159 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 bmse001159 _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 bmse001159 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 bmse001159 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001159 3 2 bmse001159 3 3 bmse001159 3 4 bmse001159 3 5 bmse001159 3 6 bmse001159 3 7 bmse001159 3 8 bmse001159 3 9 bmse001159 3 10 bmse001159 3 11 bmse001159 3 12 bmse001159 3 13 bmse001159 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 1.06 'relative height' bmse001159 3 2 3.04 'relative height' bmse001159 3 3 1.83 'relative height' bmse001159 3 4 2.30 'relative height' bmse001159 3 5 2.08 'relative height' bmse001159 3 6 0.97 'relative height' bmse001159 3 7 5.38 'relative height' bmse001159 3 8 1.93 'relative height' bmse001159 3 9 3.85 'relative height' bmse001159 3 10 2.24 'relative height' bmse001159 3 11 2.06 'relative height' bmse001159 3 12 2.39 'relative height' bmse001159 3 13 2.13 'relative height' bmse001159 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 1 176.4371 bmse001159 3 2 1 162.8037 bmse001159 3 3 1 161.9387 bmse001159 3 4 1 157.5226 bmse001159 3 5 1 131.5726 bmse001159 3 6 1 131.3097 bmse001159 3 7 1 129.1058 bmse001159 3 8 1 126.5768 bmse001159 3 9 1 126.1967 bmse001159 3 10 1 116.1765 bmse001159 3 11 1 115.0991 bmse001159 3 12 1 106.6466 bmse001159 3 13 1 102.5814 bmse001159 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 15 176.4371 1 12 1 1 1 BMET001159 C11 bmse001159 3 10 1 4 116.1765 1 1 1 1 1 BMET001159 C12 bmse001159 3 11 1 12 115.0991 1 9 1 1 1 BMET001159 C6 bmse001159 3 12 1 9 106.6466 1 6 1 1 1 BMET001159 C9 bmse001159 3 13 1 10 102.5814 1 7 1 1 1 BMET001159 C7 bmse001159 3 2 1 5 162.8037 1 2 1 1 1 BMET001159 C15 bmse001159 3 3 1 6 161.9387 1 3 1 1 1 BMET001159 C14 bmse001159 3 4 1 7 157.5226 1 4 1 1 1 BMET001159 C13 bmse001159 3 5 1 18 131.5726 1 15 1 1 1 BMET001159 C1 bmse001159 3 6 1 8 131.3097 1 5 1 1 1 BMET001159 C10 bmse001159 3 7 1 17 129.1058 1 14 1 1 1 BMET001159 C3 bmse001159 3 8 1 11 126.5768 1 8 1 1 1 BMET001159 C8 bmse001159 3 9 1 13 126.1967 1 10 1 1 1 BMET001159 C4 bmse001159 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 bmse001159 _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 bmse001159 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 bmse001159 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001159 4 2 bmse001159 4 3 bmse001159 4 4 bmse001159 4 5 bmse001159 4 6 bmse001159 4 7 bmse001159 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 5.12 'relative height' bmse001159 4 2 15.00 'relative height' bmse001159 4 3 6.78 'relative height' bmse001159 4 4 12.70 'relative height' bmse001159 4 5 6.06 'relative height' bmse001159 4 6 4.98 'relative height' bmse001159 4 7 8.27 'relative height' bmse001159 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 1 131.5908 bmse001159 4 2 1 129.1205 bmse001159 4 3 1 126.5916 bmse001159 4 4 1 126.2144 bmse001159 4 5 1 115.1155 bmse001159 4 6 1 106.6633 bmse001159 4 7 1 102.5991 bmse001159 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 bmse001159 _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' 160.40 ppm bmse001159 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 bmse001159 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001159 5 2 bmse001159 5 3 bmse001159 5 4 bmse001159 5 5 bmse001159 5 6 bmse001159 5 7 bmse001159 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 4.89 'relative height' bmse001159 5 2 13.46 'relative height' bmse001159 5 3 6.21 'relative height' bmse001159 5 4 15.00 'relative height' bmse001159 5 5 5.45 'relative height' bmse001159 5 6 6.57 'relative height' bmse001159 5 7 6.71 'relative height' bmse001159 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 1 131.5393 bmse001159 5 2 1 129.0701 bmse001159 5 3 1 126.5425 bmse001159 5 4 1 126.1619 bmse001159 5 5 1 115.0648 bmse001159 5 6 1 106.6138 bmse001159 5 7 1 102.5481 bmse001159 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 bmse001159 _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 bmse001159 6 2 H 1 'Full H' 12.99 ppm bmse001159 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 bmse001159 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001159 6 2 bmse001159 6 3 bmse001159 6 4 bmse001159 6 5 bmse001159 6 6 bmse001159 6 7 bmse001159 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 201347.69 'absolute height' bmse001159 6 2 412722.61 'absolute height' bmse001159 6 3 263917.15 'absolute height' bmse001159 6 4 530420.25 'absolute height' bmse001159 6 5 251899.89 'absolute height' bmse001159 6 6 315989.83 'absolute height' bmse001159 6 7 325639.13 'absolute height' bmse001159 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 1 131.4419 bmse001159 6 1 2 7.5740 bmse001159 6 2 1 129.0575 bmse001159 6 2 2 7.5652 bmse001159 6 3 1 126.4564 bmse001159 6 3 2 7.8923 bmse001159 6 4 1 126.1062 bmse001159 6 4 2 8.0617 bmse001159 6 5 1 114.9957 bmse001159 6 5 2 6.9362 bmse001159 6 6 1 106.5778 bmse001159 6 6 2 6.9099 bmse001159 6 7 1 102.5519 bmse001159 6 7 2 7.0092 bmse001159 6 stop_ save_