######################### # 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 bmse001108 _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 bmse001108 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 bmse001108 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001108 1 2 bmse001108 1 3 bmse001108 1 4 bmse001108 1 5 bmse001108 1 6 bmse001108 1 7 bmse001108 1 8 bmse001108 1 9 bmse001108 1 10 bmse001108 1 11 bmse001108 1 12 bmse001108 1 13 bmse001108 1 14 bmse001108 1 15 bmse001108 1 16 bmse001108 1 17 bmse001108 1 18 bmse001108 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 2.77 'relative height' bmse001108 1 2 4.60 'relative height' bmse001108 1 3 3.13 'relative height' bmse001108 1 4 3.10 'relative height' bmse001108 1 5 3.47 'relative height' bmse001108 1 6 6.11 'relative height' bmse001108 1 7 6.36 'relative height' bmse001108 1 8 3.85 'relative height' bmse001108 1 9 3.68 'relative height' bmse001108 1 10 3.13 'relative height' bmse001108 1 11 4.66 'relative height' bmse001108 1 12 3.61 'relative height' bmse001108 1 13 13.58 'relative height' bmse001108 1 14 13.93 'relative height' bmse001108 1 15 15.00 'relative height' bmse001108 1 16 6.24 'relative height' bmse001108 1 17 14.15 'relative height' bmse001108 1 18 7.23 'relative height' bmse001108 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 9.7698 bmse001108 1 2 1 9.7670 bmse001108 1 3 1 9.7634 bmse001108 1 4 1 2.4409 bmse001108 1 5 1 2.4374 bmse001108 1 6 1 2.4261 bmse001108 1 7 1 2.4227 bmse001108 1 8 1 2.4116 bmse001108 1 9 1 2.4080 bmse001108 1 10 1 1.6434 bmse001108 1 11 1 1.6291 bmse001108 1 12 1 1.6147 bmse001108 1 13 1 1.3000 bmse001108 1 14 1 1.2830 bmse001108 1 15 1 1.2741 bmse001108 1 16 1 0.8938 bmse001108 1 17 1 0.8810 bmse001108 1 18 1 0.8668 bmse001108 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 bmse001108 _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 bmse001108 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 bmse001108 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001108 3 2 bmse001108 3 3 bmse001108 3 4 bmse001108 3 5 bmse001108 3 6 bmse001108 3 7 bmse001108 3 8 bmse001108 3 9 bmse001108 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 3.40 'relative height' bmse001108 3 2 8.76 'relative height' bmse001108 3 3 9.06 'relative height' bmse001108 3 4 4.65 'relative height' bmse001108 3 5 9.51 'relative height' bmse001108 3 6 9.42 'relative height' bmse001108 3 7 6.80 'relative height' bmse001108 3 8 6.54 'relative height' bmse001108 3 9 4.74 'relative height' bmse001108 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 1 203.0978 bmse001108 3 2 1 43.9409 bmse001108 3 3 1 31.8004 bmse001108 3 4 1 29.3287 bmse001108 3 5 1 29.1750 bmse001108 3 6 1 29.1067 bmse001108 3 7 1 22.6498 bmse001108 3 8 1 22.0806 bmse001108 3 9 1 14.1098 bmse001108 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 2 1 8 43.9409 1 7 1 1 1 BMET001108 C8 bmse001108 3 3 1 5 31.8004 1 4 1 1 1 BMET001108 C3 bmse001108 3 7 1 7 22.6498 1 6 1 1 1 BMET001108 C2 bmse001108 3 8 1 6 22.0806 1 5 1 1 1 BMET001108 C7 bmse001108 3 9 1 9 14.1098 1 8 1 1 1 BMET001108 C1 bmse001108 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 bmse001108 _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 bmse001108 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 bmse001108 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001108 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 15.00 'relative height' bmse001108 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 1 203.0850 bmse001108 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 bmse001108 _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 bmse001108 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 bmse001108 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001108 5 2 bmse001108 5 3 bmse001108 5 4 bmse001108 5 5 bmse001108 5 6 bmse001108 5 7 bmse001108 5 8 bmse001108 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 -15.00 'relative height' bmse001108 5 2 -11.21 'relative height' bmse001108 5 3 -13.24 'relative height' bmse001108 5 4 -10.97 'relative height' bmse001108 5 5 -7.97 'relative height' bmse001108 5 6 -12.05 'relative height' bmse001108 5 7 -11.05 'relative height' bmse001108 5 8 11.24 'relative height' bmse001108 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 43.9279 bmse001108 5 2 1 31.7872 bmse001108 5 3 1 29.3151 bmse001108 5 4 1 29.1589 bmse001108 5 5 1 29.0911 bmse001108 5 6 1 22.6375 bmse001108 5 7 1 22.0663 bmse001108 5 8 1 14.0946 bmse001108 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 bmse001108 _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 bmse001108 6 2 H 1 'Full H' 12.99 ppm bmse001108 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 bmse001108 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001108 6 2 bmse001108 6 3 bmse001108 6 4 bmse001108 6 5 bmse001108 6 6 bmse001108 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 251484.29 'absolute height' bmse001108 6 2 245234.77 'absolute height' bmse001108 6 3 487386.94 'absolute height' bmse001108 6 4 138780.93 'absolute height' bmse001108 6 5 221685.35 'absolute height' bmse001108 6 6 395683.01 'absolute height' bmse001108 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 43.8751 bmse001108 6 1 2 2.4245 bmse001108 6 2 1 31.7137 bmse001108 6 2 2 1.2641 bmse001108 6 3 1 29.0746 bmse001108 6 3 2 1.3006 bmse001108 6 4 1 22.5207 bmse001108 6 4 2 1.2922 bmse001108 6 5 1 22.0369 bmse001108 6 5 2 1.6285 bmse001108 6 6 1 14.0315 bmse001108 6 6 2 0.8829 bmse001108 6 stop_ save_