######################### # 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 bmse001125 _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 bmse001125 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 bmse001125 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001125 1 2 bmse001125 1 3 bmse001125 1 4 bmse001125 1 5 bmse001125 1 6 bmse001125 1 7 bmse001125 1 8 bmse001125 1 9 bmse001125 1 10 bmse001125 1 11 bmse001125 1 12 bmse001125 1 13 bmse001125 1 14 bmse001125 1 15 bmse001125 1 16 bmse001125 1 17 bmse001125 1 18 bmse001125 1 19 bmse001125 1 20 bmse001125 1 21 bmse001125 1 22 bmse001125 1 23 bmse001125 1 24 bmse001125 1 25 bmse001125 1 26 bmse001125 1 27 bmse001125 1 28 bmse001125 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 0.67 'relative height' bmse001125 1 2 0.67 'relative height' bmse001125 1 3 1.32 'relative height' bmse001125 1 4 1.30 'relative height' bmse001125 1 5 0.69 'relative height' bmse001125 1 6 0.67 'relative height' bmse001125 1 7 0.44 'relative height' bmse001125 1 8 0.54 'relative height' bmse001125 1 9 0.49 'relative height' bmse001125 1 10 0.90 'relative height' bmse001125 1 11 1.10 'relative height' bmse001125 1 12 0.88 'relative height' bmse001125 1 13 0.37 'relative height' bmse001125 1 14 0.50 'relative height' bmse001125 1 15 0.59 'relative height' bmse001125 1 16 0.45 'relative height' bmse001125 1 17 3.20 'relative height' bmse001125 1 18 3.12 'relative height' bmse001125 1 19 0.51 'relative height' bmse001125 1 20 1.55 'relative height' bmse001125 1 21 2.13 'relative height' bmse001125 1 22 1.12 'relative height' bmse001125 1 23 2.56 'relative height' bmse001125 1 24 2.42 'relative height' bmse001125 1 25 1.02 'relative height' bmse001125 1 26 10.41 'relative height' bmse001125 1 27 1.22 'relative height' bmse001125 1 28 15.00 'relative height' bmse001125 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 5.4357 bmse001125 1 2 1 5.4333 bmse001125 1 3 1 5.4218 bmse001125 1 4 1 5.4195 bmse001125 1 5 1 5.4079 bmse001125 1 6 1 5.4055 bmse001125 1 7 1 5.1126 bmse001125 1 8 1 5.1102 bmse001125 1 9 1 5.1074 bmse001125 1 10 1 5.0993 bmse001125 1 11 1 5.0967 bmse001125 1 12 1 5.0942 bmse001125 1 13 1 5.0886 bmse001125 1 14 1 5.0855 bmse001125 1 15 1 5.0828 bmse001125 1 16 1 5.0801 bmse001125 1 17 1 4.1653 bmse001125 1 18 1 4.1515 bmse001125 1 19 1 2.1294 bmse001125 1 20 1 2.1156 bmse001125 1 21 1 2.0997 bmse001125 1 22 1 2.0844 bmse001125 1 23 1 2.0483 bmse001125 1 24 1 2.0315 bmse001125 1 25 1 2.0178 bmse001125 1 26 1 1.6079 bmse001125 1 27 1 1.2144 bmse001125 1 28 1 1.6834 bmse001125 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 bmse001125 _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 bmse001125 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 bmse001125 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001125 3 2 bmse001125 3 3 bmse001125 3 4 bmse001125 3 5 bmse001125 3 6 bmse001125 3 7 bmse001125 3 8 bmse001125 3 9 bmse001125 3 10 bmse001125 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 2.14 'relative height' bmse001125 3 2 1.27 'relative height' bmse001125 3 3 3.35 'relative height' bmse001125 3 4 4.30 'relative height' bmse001125 3 5 4.88 'relative height' bmse001125 3 6 4.47 'relative height' bmse001125 3 7 4.91 'relative height' bmse001125 3 8 4.93 'relative height' bmse001125 3 9 3.56 'relative height' bmse001125 3 10 3.06 'relative height' bmse001125 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 1 139.8326 bmse001125 3 2 1 131.7790 bmse001125 3 3 1 123.8684 bmse001125 3 4 1 123.2626 bmse001125 3 5 1 59.4161 bmse001125 3 6 1 39.5364 bmse001125 3 7 1 26.3620 bmse001125 3 8 1 25.7043 bmse001125 3 9 1 17.7043 bmse001125 3 10 1 16.2803 bmse001125 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 4 139.8326 1 3 1 1 1 BMET001125 C10 bmse001125 3 10 1 7 16.2803 1 6 1 1 1 BMET001125 C3 bmse001125 3 2 1 6 131.7790 1 5 1 1 1 BMET001125 C9 bmse001125 3 3 1 5 123.8684 1 4 1 1 1 BMET001125 C5 bmse001125 3 4 1 8 123.2626 1 7 1 1 1 BMET001125 C7 bmse001125 3 5 1 11 59.4161 1 10 1 1 1 BMET001125 C8 bmse001125 3 6 1 2 39.5364 1 1 1 1 1 BMET001125 C6 bmse001125 3 7 1 3 26.3620 1 2 1 1 1 BMET001125 C4 bmse001125 3 8 1 9 25.7043 1 8 1 1 1 BMET001125 C1 bmse001125 3 9 1 10 17.7043 1 9 1 1 1 BMET001125 C2 bmse001125 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 bmse001125 _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 bmse001125 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 bmse001125 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001125 4 2 bmse001125 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' bmse001125 4 2 7.00 'relative height' bmse001125 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 1 123.8873 bmse001125 4 2 1 123.2795 bmse001125 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 bmse001125 _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 bmse001125 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 bmse001125 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001125 5 2 bmse001125 5 3 bmse001125 5 4 bmse001125 5 5 bmse001125 5 6 bmse001125 5 7 bmse001125 5 8 bmse001125 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 12.22 'relative height' bmse001125 5 2 7.14 'relative height' bmse001125 5 3 -14.46 'relative height' bmse001125 5 4 -7.35 'relative height' bmse001125 5 5 -15.00 'relative height' bmse001125 5 6 11.53 'relative height' bmse001125 5 7 9.82 'relative height' bmse001125 5 8 10.34 'relative height' bmse001125 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 1 123.8694 bmse001125 5 2 1 123.2637 bmse001125 5 3 1 59.4166 bmse001125 5 4 1 39.5383 bmse001125 5 5 1 26.3624 bmse001125 5 6 1 25.7048 bmse001125 5 7 1 17.7049 bmse001125 5 8 1 16.2813 bmse001125 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 bmse001125 _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 bmse001125 6 2 H 1 'Full H' 13.3375 ppm bmse001125 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 bmse001125 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001125 6 2 bmse001125 6 3 bmse001125 6 4 bmse001125 6 5 bmse001125 6 6 bmse001125 6 7 bmse001125 6 8 bmse001125 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 105606.33 'absolute height' bmse001125 6 2 96777.65 'absolute height' bmse001125 6 3 307192.09 'absolute height' bmse001125 6 4 184027.90 'absolute height' bmse001125 6 5 142789.50 'absolute height' bmse001125 6 6 388894.60 'absolute height' bmse001125 6 7 247555.46 'absolute height' bmse001125 6 8 323313.71 'absolute height' bmse001125 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 1 123.0708 bmse001125 6 1 2 5.4198 bmse001125 6 2 1 123.7760 bmse001125 6 2 2 5.0934 bmse001125 6 3 1 59.3725 bmse001125 6 3 2 4.1587 bmse001125 6 4 1 39.3256 bmse001125 6 4 2 2.0305 bmse001125 6 5 1 26.2841 bmse001125 6 5 2 2.0996 bmse001125 6 6 1 25.5999 bmse001125 6 6 2 1.6863 bmse001125 6 7 1 17.6703 bmse001125 6 7 2 1.6070 bmse001125 6 8 1 16.1408 bmse001125 6 8 2 1.6829 bmse001125 6 stop_ save_