######################### # 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 bmse001176 _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 bmse001176 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 bmse001176 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001176 1 2 bmse001176 1 3 bmse001176 1 4 bmse001176 1 5 bmse001176 1 6 bmse001176 1 7 bmse001176 1 8 bmse001176 1 9 bmse001176 1 10 bmse001176 1 11 bmse001176 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 13.19 'relative height' bmse001176 1 2 13.03 'relative height' bmse001176 1 3 13.45 'relative height' bmse001176 1 4 6.73 'relative height' bmse001176 1 5 7.18 'relative height' bmse001176 1 6 13.38 'relative height' bmse001176 1 7 12.97 'relative height' bmse001176 1 8 14.05 'relative height' bmse001176 1 9 14.34 'relative height' bmse001176 1 10 15.00 'relative height' bmse001176 1 11 13.94 'relative height' bmse001176 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 12.5080 bmse001176 1 2 1 7.6900 bmse001176 1 3 1 7.6856 bmse001176 1 4 1 7.5584 bmse001176 1 5 1 7.5415 bmse001176 1 6 1 6.8998 bmse001176 1 7 1 6.8828 bmse001176 1 8 1 6.4158 bmse001176 1 9 1 6.4117 bmse001176 1 10 1 6.1947 bmse001176 1 11 1 6.1906 bmse001176 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 bmse001176 _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 bmse001176 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 bmse001176 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001176 3 2 bmse001176 3 3 bmse001176 3 4 bmse001176 3 5 bmse001176 3 6 bmse001176 3 7 bmse001176 3 8 bmse001176 3 9 bmse001176 3 10 bmse001176 3 11 bmse001176 3 12 bmse001176 3 13 bmse001176 3 14 bmse001176 3 15 bmse001176 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 1.43 'relative height' bmse001176 3 2 0.92 'relative height' bmse001176 3 3 1.79 'relative height' bmse001176 3 4 1.01 'relative height' bmse001176 3 5 1.28 'relative height' bmse001176 3 6 1.71 'relative height' bmse001176 3 7 2.05 'relative height' bmse001176 3 8 2.10 'relative height' bmse001176 3 9 0.92 'relative height' bmse001176 3 10 0.91 'relative height' bmse001176 3 11 0.96 'relative height' bmse001176 3 12 0.99 'relative height' bmse001176 3 13 0.83 'relative height' bmse001176 3 14 0.77 'relative height' bmse001176 3 15 0.94 'relative height' bmse001176 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 1 175.8879 bmse001176 3 2 1 163.9306 bmse001176 3 3 1 160.7699 bmse001176 3 4 1 156.1732 bmse001176 3 5 1 147.7471 bmse001176 3 6 1 146.8228 bmse001176 3 7 1 145.1029 bmse001176 3 8 1 135.7951 bmse001176 3 9 1 121.9985 bmse001176 3 10 1 120.0173 bmse001176 3 11 1 115.6511 bmse001176 3 12 1 115.0940 bmse001176 3 13 1 103.0537 bmse001176 3 14 1 98.2258 bmse001176 3 15 1 93.3970 bmse001176 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 11 175.8879 1 4 1 1 1 BMET001176 C13 bmse001176 3 10 1 19 120.0173 1 12 1 1 1 BMET001176 C1 bmse001176 3 11 1 22 115.6511 1 15 1 1 1 BMET001176 C2 bmse001176 3 12 1 18 115.0940 1 11 1 1 1 BMET001176 C3 bmse001176 3 13 1 8 103.0537 1 1 1 1 1 BMET001176 C12 bmse001176 3 14 1 17 98.2258 1 10 1 1 1 BMET001176 C4 bmse001176 3 15 1 15 93.3970 1 8 1 1 1 BMET001176 C5 bmse001176 3 2 1 16 163.9306 1 9 1 1 1 BMET001176 C7 bmse001176 3 3 1 13 160.7699 1 6 1 1 1 BMET001176 C10 bmse001176 3 4 1 9 156.1732 1 2 1 1 1 BMET001176 C11 bmse001176 3 5 1 21 147.7471 1 14 1 1 1 BMET001176 C8 bmse001176 3 6 1 10 146.8228 1 3 1 1 1 BMET001176 C15 bmse001176 3 7 1 20 145.1029 1 13 1 1 1 BMET001176 C9 bmse001176 3 8 1 12 135.7951 1 5 1 1 1 BMET001176 C14 bmse001176 3 9 1 14 121.9985 1 7 1 1 1 BMET001176 C6 bmse001176 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 bmse001176 _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 bmse001176 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 bmse001176 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001176 4 2 bmse001176 4 3 bmse001176 4 4 bmse001176 4 5 bmse001176 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 14.67 'relative height' bmse001176 4 2 14.56 'relative height' bmse001176 4 3 15.00 'relative height' bmse001176 4 4 11.84 'relative height' bmse001176 4 5 11.19 'relative height' bmse001176 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 1 120.0199 bmse001176 4 2 1 115.6543 bmse001176 4 3 1 115.0979 bmse001176 4 4 1 98.2292 bmse001176 4 5 1 93.3993 bmse001176 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 bmse001176 _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 bmse001176 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 bmse001176 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001176 5 2 bmse001176 5 3 bmse001176 5 4 bmse001176 5 5 bmse001176 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 13.35 'relative height' bmse001176 5 2 14.15 'relative height' bmse001176 5 3 14.25 'relative height' bmse001176 5 4 10.42 'relative height' bmse001176 5 5 15.00 'relative height' bmse001176 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 1 120.0178 bmse001176 5 2 1 115.6524 bmse001176 5 3 1 115.0958 bmse001176 5 4 1 98.2266 bmse001176 5 5 1 93.3968 bmse001176 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 bmse001176 _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 bmse001176 6 2 H 1 'Full H' 12.99 ppm bmse001176 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 bmse001176 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001176 6 2 bmse001176 6 3 bmse001176 6 4 bmse001176 6 5 bmse001176 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 123956.35 'absolute height' bmse001176 6 2 247097.85 'absolute height' bmse001176 6 3 97425.67 'absolute height' bmse001176 6 4 186787.05 'absolute height' bmse001176 6 5 201081.64 'absolute height' bmse001176 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 1 120.0343 bmse001176 6 1 2 7.5563 bmse001176 6 2 1 115.1585 bmse001176 6 2 2 7.7006 bmse001176 6 3 1 115.6717 bmse001176 6 3 2 6.9087 bmse001176 6 4 1 98.2857 bmse001176 6 4 2 6.2034 bmse001176 6 5 1 93.3458 bmse001176 6 5 2 6.4303 bmse001176 6 stop_ save_