######################### # 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 bmse001154 _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 bmse001154 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 bmse001154 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001154 1 2 bmse001154 1 3 bmse001154 1 4 bmse001154 1 5 bmse001154 1 6 bmse001154 1 7 bmse001154 1 8 bmse001154 1 9 bmse001154 1 10 bmse001154 1 11 bmse001154 1 12 bmse001154 1 13 bmse001154 1 14 bmse001154 1 15 bmse001154 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 1.55 'relative height' bmse001154 1 2 1.63 'relative height' bmse001154 1 3 1.50 'relative height' bmse001154 1 4 1.32 'relative height' bmse001154 1 5 2.61 'relative height' bmse001154 1 6 0.73 'relative height' bmse001154 1 7 0.82 'relative height' bmse001154 1 8 1.09 'relative height' bmse001154 1 9 0.86 'relative height' bmse001154 1 10 12.24 'relative height' bmse001154 1 11 14.62 'relative height' bmse001154 1 12 14.47 'relative height' bmse001154 1 13 15.00 'relative height' bmse001154 1 14 13.29 'relative height' bmse001154 1 15 14.32 'relative height' bmse001154 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 7.0425 bmse001154 1 2 1 7.0272 bmse001154 1 3 1 6.7316 bmse001154 1 4 1 6.7163 bmse001154 1 5 1 6.6494 bmse001154 1 6 1 4.7564 bmse001154 1 7 1 2.8301 bmse001154 1 8 1 2.8163 bmse001154 1 9 1 2.8025 bmse001154 1 10 1 2.2102 bmse001154 1 11 1 1.2188 bmse001154 1 12 1 1.2165 bmse001154 1 13 1 1.2050 bmse001154 1 14 1 1.2034 bmse001154 1 15 1 1.2027 bmse001154 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 bmse001154 _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 bmse001154 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 bmse001154 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001154 3 2 bmse001154 3 3 bmse001154 3 4 bmse001154 3 5 bmse001154 3 6 bmse001154 3 7 bmse001154 3 8 bmse001154 3 9 bmse001154 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 3.75 'relative height' bmse001154 3 2 1.90 'relative height' bmse001154 3 3 5.73 'relative height' bmse001154 3 4 2.26 'relative height' bmse001154 3 5 6.09 'relative height' bmse001154 3 6 7.27 'relative height' bmse001154 3 7 5.36 'relative height' bmse001154 3 8 15.00 'relative height' bmse001154 3 9 5.70 'relative height' bmse001154 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 1 153.5602 bmse001154 3 2 1 148.4441 bmse001154 3 3 1 130.8120 bmse001154 3 4 1 120.8190 bmse001154 3 5 1 118.7701 bmse001154 3 6 1 112.9729 bmse001154 3 7 1 33.6587 bmse001154 3 8 1 23.9982 bmse001154 3 9 1 15.3253 bmse001154 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 9 153.5602 1 8 1 1 1 BMET001154 C10 bmse001154 3 2 1 3 148.4441 1 2 1 1 1 BMET001154 C9 bmse001154 3 3 1 10 130.8120 1 9 1 1 1 BMET001154 C4 bmse001154 3 4 1 8 120.8190 1 7 1 1 1 BMET001154 C8 bmse001154 3 5 1 7 118.7701 1 6 1 1 1 BMET001154 C5 bmse001154 3 6 1 6 112.9729 1 5 1 1 1 BMET001154 C6 bmse001154 3 7 1 2 33.6587 1 1 1 1 1 BMET001154 C7 bmse001154 3 8 1 4 23.9982 1 3 1 1 1 BMET001154 C1 bmse001154 3 9 1 11 15.3253 1 10 1 1 1 BMET001154 C3 bmse001154 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 bmse001154 _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 bmse001154 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 bmse001154 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001154 4 2 bmse001154 4 3 bmse001154 4 4 bmse001154 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 11.02 'relative height' bmse001154 4 2 15.00 'relative height' bmse001154 4 3 10.71 'relative height' bmse001154 4 4 9.87 'relative height' bmse001154 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 1 130.8075 bmse001154 4 2 1 118.7684 bmse001154 4 3 1 112.9720 bmse001154 4 4 1 33.6552 bmse001154 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 bmse001154 _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 bmse001154 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 bmse001154 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001154 5 2 bmse001154 5 3 bmse001154 5 4 bmse001154 5 5 bmse001154 5 6 bmse001154 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 5.43 'relative height' bmse001154 5 2 7.09 'relative height' bmse001154 5 3 5.38 'relative height' bmse001154 5 4 4.46 'relative height' bmse001154 5 5 15.00 'relative height' bmse001154 5 6 5.11 'relative height' bmse001154 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 1 130.8087 bmse001154 5 2 1 118.7694 bmse001154 5 3 1 112.9732 bmse001154 5 4 1 33.6568 bmse001154 5 5 1 23.9936 bmse001154 5 6 1 15.3222 bmse001154 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 bmse001154 _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 bmse001154 6 2 H 1 'Full H' 12.99 ppm bmse001154 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 bmse001154 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001154 6 2 bmse001154 6 3 bmse001154 6 4 bmse001154 6 5 bmse001154 6 6 bmse001154 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 268323.34 'absolute height' bmse001154 6 2 305378.88 'absolute height' bmse001154 6 3 319297.73 'absolute height' bmse001154 6 4 121547.30 'absolute height' bmse001154 6 5 1051921.47 'absolute height' bmse001154 6 6 745167.60 'absolute height' bmse001154 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 1 130.8308 bmse001154 6 1 2 7.0267 bmse001154 6 2 1 118.8309 bmse001154 6 2 2 6.7201 bmse001154 6 3 1 113.0646 bmse001154 6 3 2 6.6455 bmse001154 6 4 1 33.5279 bmse001154 6 4 2 2.8170 bmse001154 6 5 1 24.0099 bmse001154 6 5 2 1.2154 bmse001154 6 6 1 15.3516 bmse001154 6 6 2 2.2093 bmse001154 6 stop_ save_