######################### # 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 bmse001166 _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 bmse001166 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 bmse001166 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001166 1 2 bmse001166 1 3 bmse001166 1 4 bmse001166 1 5 bmse001166 1 6 bmse001166 1 7 bmse001166 1 8 bmse001166 1 9 bmse001166 1 10 bmse001166 1 11 bmse001166 1 12 bmse001166 1 13 bmse001166 1 14 bmse001166 1 15 bmse001166 1 16 bmse001166 1 17 bmse001166 1 18 bmse001166 1 19 bmse001166 1 20 bmse001166 1 21 bmse001166 1 22 bmse001166 1 23 bmse001166 1 24 bmse001166 1 25 bmse001166 1 26 bmse001166 1 27 bmse001166 1 28 bmse001166 1 29 bmse001166 1 30 bmse001166 1 31 bmse001166 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 3.89 'relative height' bmse001166 1 2 2.09 'relative height' bmse001166 1 3 9.44 'relative height' bmse001166 1 4 3.12 'relative height' bmse001166 1 5 8.30 'relative height' bmse001166 1 6 8.74 'relative height' bmse001166 1 7 10.77 'relative height' bmse001166 1 8 6.03 'relative height' bmse001166 1 9 1.87 'relative height' bmse001166 1 10 2.70 'relative height' bmse001166 1 11 1.51 'relative height' bmse001166 1 12 3.98 'relative height' bmse001166 1 13 1.47 'relative height' bmse001166 1 14 5.37 'relative height' bmse001166 1 15 9.95 'relative height' bmse001166 1 16 6.31 'relative height' bmse001166 1 17 7.91 'relative height' bmse001166 1 18 15.00 'relative height' bmse001166 1 19 6.62 'relative height' bmse001166 1 20 2.41 'relative height' bmse001166 1 21 2.97 'relative height' bmse001166 1 22 5.01 'relative height' bmse001166 1 23 4.86 'relative height' bmse001166 1 24 7.88 'relative height' bmse001166 1 25 8.65 'relative height' bmse001166 1 26 8.36 'relative height' bmse001166 1 27 4.30 'relative height' bmse001166 1 28 4.69 'relative height' bmse001166 1 29 2.09 'relative height' bmse001166 1 30 2.23 'relative height' bmse001166 1 31 1.77 'relative height' bmse001166 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 7.3707 bmse001166 1 2 1 7.3675 bmse001166 1 3 1 7.3555 bmse001166 1 4 1 7.3443 bmse001166 1 5 1 7.3408 bmse001166 1 6 1 7.3091 bmse001166 1 7 1 7.3065 bmse001166 1 8 1 7.2928 bmse001166 1 9 1 7.2621 bmse001166 1 10 1 7.2594 bmse001166 1 11 1 7.2569 bmse001166 1 12 1 7.2449 bmse001166 1 13 1 7.2304 bmse001166 1 14 1 2.6573 bmse001166 1 15 1 2.6431 bmse001166 1 16 1 2.6283 bmse001166 1 17 1 2.2136 bmse001166 1 18 1 2.1992 bmse001166 1 19 1 2.1852 bmse001166 1 20 1 1.6273 bmse001166 1 21 1 1.6197 bmse001166 1 22 1 1.6121 bmse001166 1 23 1 1.6038 bmse001166 1 24 1 1.5968 bmse001166 1 25 1 1.5908 bmse001166 1 26 1 1.5843 bmse001166 1 27 1 1.5780 bmse001166 1 28 1 1.5705 bmse001166 1 29 1 1.5632 bmse001166 1 30 1 1.5596 bmse001166 1 31 1 1.5553 bmse001166 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 bmse001166 _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 bmse001166 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 bmse001166 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001166 3 2 bmse001166 3 3 bmse001166 3 4 bmse001166 3 5 bmse001166 3 6 bmse001166 3 7 bmse001166 3 8 bmse001166 3 9 bmse001166 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 3.46 'relative height' bmse001166 3 2 3.91 'relative height' bmse001166 3 3 15.00 'relative height' bmse001166 3 4 7.79 'relative height' bmse001166 3 5 5.36 'relative height' bmse001166 3 6 6.59 'relative height' bmse001166 3 7 2.98 'relative height' bmse001166 3 8 4.05 'relative height' bmse001166 3 9 6.88 'relative height' bmse001166 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 1 186.7651 bmse001166 3 2 1 146.0145 bmse001166 3 3 1 131.3520 bmse001166 3 4 1 131.3162 bmse001166 3 5 1 128.5843 bmse001166 3 6 1 40.1316 bmse001166 3 7 1 37.5710 bmse001166 3 8 1 33.5056 bmse001166 3 9 1 28.2368 bmse001166 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 10 186.7651 1 8 1 1 1 BMET001166 C11 bmse001166 3 2 1 6 146.0145 1 4 1 1 1 BMET001166 C10 bmse001166 3 3 1 12 131.3520 1 10 1 1 1 BMET001166 C3 bmse001166 3 4 1 8 131.3162 1 6 1 1 1 BMET001166 C6 bmse001166 3 5 1 13 128.5843 1 11 1 1 1 BMET001166 C1 bmse001166 3 6 1 7 40.1316 1 5 1 1 1 BMET001166 C9 bmse001166 3 7 1 4 37.5710 1 2 1 1 1 BMET001166 C8 bmse001166 3 8 1 3 33.5056 1 1 1 1 1 BMET001166 C4 bmse001166 3 9 1 5 28.2368 1 3 1 1 1 BMET001166 C5 bmse001166 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 bmse001166 _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 bmse001166 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 bmse001166 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001166 4 2 bmse001166 4 3 bmse001166 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 14.81 'relative height' bmse001166 4 2 15.00 'relative height' bmse001166 4 3 3.99 'relative height' bmse001166 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 1 131.3516 bmse001166 4 2 1 131.3150 bmse001166 4 3 1 128.5830 bmse001166 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 bmse001166 _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 bmse001166 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 bmse001166 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001166 5 2 bmse001166 5 3 bmse001166 5 4 bmse001166 5 5 bmse001166 5 6 bmse001166 5 7 bmse001166 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 12.70 'relative height' bmse001166 5 2 15.00 'relative height' bmse001166 5 3 2.97 'relative height' bmse001166 5 4 -9.51 'relative height' bmse001166 5 5 -5.55 'relative height' bmse001166 5 6 -5.37 'relative height' bmse001166 5 7 -6.67 'relative height' bmse001166 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 1 131.3524 bmse001166 5 2 1 131.3158 bmse001166 5 3 1 128.5830 bmse001166 5 4 1 40.1318 bmse001166 5 5 1 37.5669 bmse001166 5 6 1 33.5053 bmse001166 5 7 1 28.2370 bmse001166 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 bmse001166 _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 bmse001166 6 2 H 1 'Full H' 13.3375 ppm bmse001166 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 bmse001166 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001166 6 2 bmse001166 6 3 bmse001166 6 4 bmse001166 6 5 bmse001166 6 6 bmse001166 6 7 bmse001166 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 113003.31 'absolute height' bmse001166 6 2 124997.93 'absolute height' bmse001166 6 3 49573.64 'absolute height' bmse001166 6 4 148149.50 'absolute height' bmse001166 6 5 141973.49 'absolute height' bmse001166 6 6 95672.92 'absolute height' bmse001166 6 7 78780.58 'absolute height' bmse001166 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 1 131.3186 bmse001166 6 1 2 7.3527 bmse001166 6 2 1 131.3575 bmse001166 6 2 2 7.3065 bmse001166 6 3 1 128.6310 bmse001166 6 3 2 7.2493 bmse001166 6 4 1 37.5943 bmse001166 6 4 2 2.6475 bmse001166 6 5 1 40.0157 bmse001166 6 5 2 2.2044 bmse001166 6 6 1 33.5586 bmse001166 6 6 2 1.6032 bmse001166 6 7 1 28.2500 bmse001166 6 7 2 1.5831 bmse001166 6 stop_ save_