######################### # 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 bmse001104 _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 bmse001104 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 bmse001104 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 1 2 bmse001104 1 3 bmse001104 1 4 bmse001104 1 5 bmse001104 1 6 bmse001104 1 7 bmse001104 1 8 bmse001104 1 9 bmse001104 1 10 bmse001104 1 11 bmse001104 1 12 bmse001104 1 13 bmse001104 1 14 bmse001104 1 15 bmse001104 1 16 bmse001104 1 17 bmse001104 1 18 bmse001104 1 19 bmse001104 1 20 bmse001104 1 21 bmse001104 1 22 bmse001104 1 23 bmse001104 1 24 bmse001104 1 25 bmse001104 1 26 bmse001104 1 27 bmse001104 1 28 bmse001104 1 29 bmse001104 1 30 bmse001104 1 31 bmse001104 1 32 bmse001104 1 33 bmse001104 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 4.98 'relative height' bmse001104 1 2 4.45 'relative height' bmse001104 1 3 5.43 'relative height' bmse001104 1 4 2.48 'relative height' bmse001104 1 5 5.99 'relative height' bmse001104 1 6 5.18 'relative height' bmse001104 1 7 3.25 'relative height' bmse001104 1 8 2.17 'relative height' bmse001104 1 9 4.25 'relative height' bmse001104 1 10 2.07 'relative height' bmse001104 1 11 6.03 'relative height' bmse001104 1 12 6.06 'relative height' bmse001104 1 13 3.05 'relative height' bmse001104 1 14 2.70 'relative height' bmse001104 1 15 6.52 'relative height' bmse001104 1 16 13.23 'relative height' bmse001104 1 17 6.81 'relative height' bmse001104 1 18 3.26 'relative height' bmse001104 1 19 4.37 'relative height' bmse001104 1 20 3.73 'relative height' bmse001104 1 21 2.96 'relative height' bmse001104 1 22 3.22 'relative height' bmse001104 1 23 5.08 'relative height' bmse001104 1 24 5.69 'relative height' bmse001104 1 25 6.38 'relative height' bmse001104 1 26 4.61 'relative height' bmse001104 1 27 3.96 'relative height' bmse001104 1 28 2.41 'relative height' bmse001104 1 29 7.33 'relative height' bmse001104 1 30 2.77 'relative height' bmse001104 1 31 15.00 'relative height' bmse001104 1 32 2.91 'relative height' bmse001104 1 33 5.50 'relative height' bmse001104 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 8.0169 bmse001104 1 2 1 8.0159 bmse001104 1 3 1 8.0144 bmse001104 1 4 1 8.0040 bmse001104 1 5 1 8.0002 bmse001104 1 6 1 7.9976 bmse001104 1 7 1 7.5934 bmse001104 1 8 1 7.5785 bmse001104 1 9 1 7.4860 bmse001104 1 10 1 7.4827 bmse001104 1 11 1 7.4705 bmse001104 1 12 1 7.4699 bmse001104 1 13 1 7.4549 bmse001104 1 14 1 4.9068 bmse001104 1 15 1 4.3161 bmse001104 1 16 1 4.3028 bmse001104 1 17 1 4.2895 bmse001104 1 18 1 1.7868 bmse001104 1 19 1 1.7719 bmse001104 1 20 1 1.7575 bmse001104 1 21 1 1.4402 bmse001104 1 22 1 1.4364 bmse001104 1 23 1 1.4309 bmse001104 1 24 1 1.4222 bmse001104 1 25 1 1.4166 bmse001104 1 26 1 1.4112 bmse001104 1 27 1 1.4084 bmse001104 1 28 1 1.3978 bmse001104 1 29 1 0.9596 bmse001104 1 30 1 0.9558 bmse001104 1 31 1 0.9455 bmse001104 1 32 1 0.9356 bmse001104 1 33 1 0.9312 bmse001104 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 bmse001104 _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 bmse001104 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 bmse001104 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 3 2 bmse001104 3 3 bmse001104 3 4 bmse001104 3 5 bmse001104 3 6 bmse001104 3 7 bmse001104 3 8 bmse001104 3 9 bmse001104 3 10 bmse001104 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 1.12 'relative height' bmse001104 3 2 2.25 'relative height' bmse001104 3 3 1.35 'relative height' bmse001104 3 4 8.21 'relative height' bmse001104 3 5 4.15 'relative height' bmse001104 3 6 3.47 'relative height' bmse001104 3 7 3.55 'relative height' bmse001104 3 8 2.19 'relative height' bmse001104 3 9 3.89 'relative height' bmse001104 3 10 2.72 'relative height' bmse001104 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 1 168.0743 bmse001104 3 2 1 134.1746 bmse001104 3 3 1 131.6241 bmse001104 3 4 1 130.4316 bmse001104 3 5 1 129.5785 bmse001104 3 6 1 66.2096 bmse001104 3 7 1 29.5351 bmse001104 3 8 1 29.3768 bmse001104 3 9 1 23.4430 bmse001104 3 10 1 14.3667 bmse001104 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 8 168.0743 1 6 1 1 1 BMET001104 C12 bmse001104 3 10 1 7 14.3667 1 5 1 1 1 BMET001104 C1 bmse001104 3 2 1 14 134.1746 1 12 1 1 1 BMET001104 C4 bmse001104 3 3 1 9 131.6241 1 7 1 1 1 BMET001104 C11 bmse001104 3 6 1 6 66.2096 1 4 1 1 1 BMET001104 C10 bmse001104 3 7 1 4 29.5351 1 2 1 1 1 BMET001104 C7 bmse001104 3 8 1 3 29.3768 1 1 1 1 1 BMET001104 C3 bmse001104 3 9 1 5 23.4430 1 3 1 1 1 BMET001104 C2 bmse001104 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 bmse001104 _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 bmse001104 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 bmse001104 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 4 2 bmse001104 4 3 bmse001104 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 7.57 'relative height' bmse001104 4 2 9.06 'relative height' bmse001104 4 3 15.00 'relative height' bmse001104 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 1 134.1754 bmse001104 4 2 1 130.4319 bmse001104 4 3 1 129.5793 bmse001104 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 bmse001104 _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 bmse001104 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 bmse001104 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 5 2 bmse001104 5 3 bmse001104 5 4 bmse001104 5 5 bmse001104 5 6 bmse001104 5 7 bmse001104 5 8 bmse001104 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 5.84 'relative height' bmse001104 5 2 15.00 'relative height' bmse001104 5 3 9.75 'relative height' bmse001104 5 4 -13.76 'relative height' bmse001104 5 5 -13.05 'relative height' bmse001104 5 6 -11.48 'relative height' bmse001104 5 7 -6.65 'relative height' bmse001104 5 8 9.17 'relative height' bmse001104 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 1 134.1756 bmse001104 5 2 1 130.4350 bmse001104 5 3 1 129.5816 bmse001104 5 4 1 66.2125 bmse001104 5 5 1 29.5413 bmse001104 5 6 1 29.3846 bmse001104 5 7 1 23.4510 bmse001104 5 8 1 14.3753 bmse001104 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 bmse001104 _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 bmse001104 6 2 H 1 'Full H' 12.99 ppm bmse001104 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 bmse001104 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001104 6 2 bmse001104 6 3 bmse001104 6 4 bmse001104 6 5 bmse001104 6 6 bmse001104 6 7 bmse001104 6 8 bmse001104 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 178016.98 'absolute height' bmse001104 6 2 400177.77 'absolute height' bmse001104 6 3 318430.51 'absolute height' bmse001104 6 4 522237.63 'absolute height' bmse001104 6 5 214373.19 'absolute height' bmse001104 6 6 249073.53 'absolute height' bmse001104 6 7 161029.46 'absolute height' bmse001104 6 8 369083.51 'absolute height' bmse001104 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 1 134.0111 bmse001104 6 1 2 7.5925 bmse001104 6 2 1 130.4304 bmse001104 6 2 2 8.0058 bmse001104 6 3 1 129.5242 bmse001104 6 3 2 7.4738 bmse001104 6 4 1 66.0774 bmse001104 6 4 2 4.3040 bmse001104 6 5 1 29.3686 bmse001104 6 5 2 1.7776 bmse001104 6 6 1 29.3686 bmse001104 6 6 2 1.4240 bmse001104 6 7 1 23.3256 bmse001104 6 7 2 1.4208 bmse001104 6 8 1 14.3821 bmse001104 6 8 2 0.9441 bmse001104 6 stop_ save_