######################### # 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 bmse001150 _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' 16.0307 ppm bmse001150 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 bmse001150 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001150 1 2 bmse001150 1 3 bmse001150 1 4 bmse001150 1 5 bmse001150 1 6 bmse001150 1 7 bmse001150 1 8 bmse001150 1 9 bmse001150 1 10 bmse001150 1 11 bmse001150 1 12 bmse001150 1 13 bmse001150 1 14 bmse001150 1 15 bmse001150 1 16 bmse001150 1 17 bmse001150 1 18 bmse001150 1 19 bmse001150 1 20 bmse001150 1 21 bmse001150 1 22 bmse001150 1 23 bmse001150 1 24 bmse001150 1 25 bmse001150 1 26 bmse001150 1 27 bmse001150 1 28 bmse001150 1 29 bmse001150 1 30 bmse001150 1 31 bmse001150 1 32 bmse001150 1 33 bmse001150 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 10.66 'relative height' bmse001150 1 2 12.66 'relative height' bmse001150 1 3 12.25 'relative height' bmse001150 1 4 12.41 'relative height' bmse001150 1 5 2.84 'relative height' bmse001150 1 6 4.27 'relative height' bmse001150 1 7 2.88 'relative height' bmse001150 1 8 8.98 'relative height' bmse001150 1 9 0.71 'relative height' bmse001150 1 10 0.70 'relative height' bmse001150 1 11 0.74 'relative height' bmse001150 1 12 13.14 'relative height' bmse001150 1 13 8.13 'relative height' bmse001150 1 14 0.55 'relative height' bmse001150 1 15 10.75 'relative height' bmse001150 1 16 15.00 'relative height' bmse001150 1 17 11.32 'relative height' bmse001150 1 18 13.14 'relative height' bmse001150 1 19 0.58 'relative height' bmse001150 1 20 0.74 'relative height' bmse001150 1 21 10.42 'relative height' bmse001150 1 22 0.58 'relative height' bmse001150 1 23 0.59 'relative height' bmse001150 1 24 4.28 'relative height' bmse001150 1 25 4.05 'relative height' bmse001150 1 26 0.79 'relative height' bmse001150 1 27 5.61 'relative height' bmse001150 1 28 5.05 'relative height' bmse001150 1 29 0.56 'relative height' bmse001150 1 30 6.19 'relative height' bmse001150 1 31 5.79 'relative height' bmse001150 1 32 4.70 'relative height' bmse001150 1 33 4.25 'relative height' bmse001150 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 4.5132 bmse001150 1 2 1 4.4971 bmse001150 1 3 1 4.4937 bmse001150 1 4 1 4.4777 bmse001150 1 5 1 4.3482 bmse001150 1 6 1 4.3412 bmse001150 1 7 1 4.3341 bmse001150 1 8 1 4.2459 bmse001150 1 9 1 4.2406 bmse001150 1 10 1 4.2395 bmse001150 1 11 1 4.2385 bmse001150 1 12 1 4.2317 bmse001150 1 13 1 4.2300 bmse001150 1 14 1 4.2255 bmse001150 1 15 1 4.2157 bmse001150 1 16 1 4.1533 bmse001150 1 17 1 4.1391 bmse001150 1 18 1 4.1338 bmse001150 1 19 1 4.1276 bmse001150 1 20 1 4.1245 bmse001150 1 21 1 4.1196 bmse001150 1 22 1 4.1124 bmse001150 1 23 1 4.1114 bmse001150 1 24 1 4.1054 bmse001150 1 25 1 4.0958 bmse001150 1 26 1 4.0894 bmse001150 1 27 1 4.0837 bmse001150 1 28 1 4.0741 bmse001150 1 29 1 3.9659 bmse001150 1 30 1 3.9558 bmse001150 1 31 1 3.9497 bmse001150 1 32 1 3.9341 bmse001150 1 33 1 3.9280 bmse001150 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 bmse001150 _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' 236.7742 ppm bmse001150 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 bmse001150 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001150 3 2 bmse001150 3 3 bmse001150 3 4 bmse001150 3 5 bmse001150 3 6 bmse001150 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 3.69 'relative height' bmse001150 3 2 1.78 'relative height' bmse001150 3 3 5.31 'relative height' bmse001150 3 4 11.94 'relative height' bmse001150 3 5 15.00 'relative height' bmse001150 3 6 8.81 'relative height' bmse001150 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 1 175.5943 bmse001150 3 2 1 170.5935 bmse001150 3 3 1 78.4335 bmse001150 3 4 1 74.5090 bmse001150 3 5 1 58.1759 bmse001150 3 6 1 57.0774 bmse001150 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Val _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 1 175.5943 1 1 1 BMET001150 C3 bmse001150 3 4 1 74.5090 1 1 1 BMET001150 C1 bmse001150 3 5 1 58.1759 1 1 1 BMET001150 C2 bmse001150 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 bmse001150 _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' 236.7742 ppm bmse001150 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 bmse001150 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001150 4 2 bmse001150 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' bmse001150 4 2 6.55 'relative height' bmse001150 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 58.1777 bmse001150 4 2 1 57.0793 bmse001150 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 bmse001150 _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' 236.7742 ppm bmse001150 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 bmse001150 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001150 5 2 bmse001150 5 3 bmse001150 5 4 bmse001150 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 -9.84 'relative height' bmse001150 5 2 -5.71 'relative height' bmse001150 5 3 15.00 'relative height' bmse001150 5 4 6.36 'relative height' bmse001150 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 78.4339 bmse001150 5 2 1 74.5063 bmse001150 5 3 1 58.1779 bmse001150 5 4 1 57.0793 bmse001150 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 bmse001150 _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' 165.6393 ppm bmse001150 6 2 H 1 'Full H' 13.3375 ppm bmse001150 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 bmse001150 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001150 6 2 bmse001150 6 3 bmse001150 6 4 bmse001150 6 5 bmse001150 6 6 bmse001150 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 54291.23 'absolute height' bmse001150 6 2 57060.14 'absolute height' bmse001150 6 3 71948.76 'absolute height' bmse001150 6 4 81550.34 'absolute height' bmse001150 6 5 63672.21 'absolute height' bmse001150 6 6 67193.44 'absolute height' bmse001150 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 78.4290 bmse001150 6 1 2 4.0924 bmse001150 6 2 1 78.4290 bmse001150 6 2 2 3.9448 bmse001150 6 3 1 74.5094 bmse001150 6 3 2 4.1376 bmse001150 6 4 1 74.5094 bmse001150 6 4 2 4.4947 bmse001150 6 5 1 58.1654 bmse001150 6 5 2 4.2304 bmse001150 6 6 1 57.1300 bmse001150 6 6 2 4.3400 bmse001150 6 stop_ save_