######################### # 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 bmse001106 _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 bmse001106 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 bmse001106 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 1 2 bmse001106 1 3 bmse001106 1 4 bmse001106 1 5 bmse001106 1 6 bmse001106 1 7 bmse001106 1 8 bmse001106 1 9 bmse001106 1 10 bmse001106 1 11 bmse001106 1 12 bmse001106 1 13 bmse001106 1 14 bmse001106 1 15 bmse001106 1 16 bmse001106 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 15.00 'relative height' bmse001106 1 2 2.67 'relative height' bmse001106 1 3 3.21 'relative height' bmse001106 1 4 1.09 'relative height' bmse001106 1 5 3.31 'relative height' bmse001106 1 6 2.77 'relative height' bmse001106 1 7 1.46 'relative height' bmse001106 1 8 0.69 'relative height' bmse001106 1 9 1.51 'relative height' bmse001106 1 10 2.80 'relative height' bmse001106 1 11 4.08 'relative height' bmse001106 1 12 1.86 'relative height' bmse001106 1 13 3.57 'relative height' bmse001106 1 14 0.94 'relative height' bmse001106 1 15 0.68 'relative height' bmse001106 1 16 2.21 'relative height' bmse001106 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 8.9490 bmse001106 1 2 1 8.2320 bmse001106 1 3 1 8.2295 bmse001106 1 4 1 8.2209 bmse001106 1 5 1 8.2171 bmse001106 1 6 1 8.2137 bmse001106 1 7 1 7.7752 bmse001106 1 8 1 7.7697 bmse001106 1 9 1 7.7646 bmse001106 1 10 1 7.7617 bmse001106 1 11 1 7.7570 bmse001106 1 12 1 7.7455 bmse001106 1 13 1 7.7423 bmse001106 1 14 1 7.7293 bmse001106 1 15 1 7.7246 bmse001106 1 16 1 7.2489 bmse001106 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 bmse001106 _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 bmse001106 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 bmse001106 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 3 2 bmse001106 3 3 bmse001106 3 4 bmse001106 3 5 bmse001106 3 6 bmse001106 3 7 bmse001106 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 2.17 'relative height' bmse001106 3 2 1.39 'relative height' bmse001106 3 3 3.37 'relative height' bmse001106 3 4 3.00 'relative height' bmse001106 3 5 1.32 'relative height' bmse001106 3 6 4.02 'relative height' bmse001106 3 7 1.01 'relative height' bmse001106 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 1 150.1565 bmse001106 3 2 1 142.7498 bmse001106 3 3 1 134.3822 bmse001106 3 4 1 131.9587 bmse001106 3 5 1 127.4563 bmse001106 3 6 1 126.5123 bmse001106 3 7 1 121.1012 bmse001106 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 6 150.1565 1 1 1 1 1 BMET001106 C33 bmse001106 3 2 1 22 142.7498 1 17 1 1 1 BMET001106 C29 bmse001106 3 3 1 34 134.3822 1 29 1 1 1 BMET001106 C17 bmse001106 3 4 1 26 131.9587 1 21 1 1 1 BMET001106 C22 bmse001106 3 5 1 48 127.4563 1 43 1 1 1 BMET001106 C3 bmse001106 3 6 1 42 126.5123 1 37 1 1 1 BMET001106 C9 bmse001106 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 bmse001106 _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 bmse001106 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 bmse001106 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 4 2 bmse001106 4 3 bmse001106 4 4 bmse001106 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 14.97 'relative height' bmse001106 4 2 9.57 'relative height' bmse001106 4 3 4.83 'relative height' bmse001106 4 4 15.00 'relative height' bmse001106 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 1 134.2998 bmse001106 4 2 1 131.8738 bmse001106 4 3 1 127.3739 bmse001106 4 4 1 126.4297 bmse001106 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 bmse001106 _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 bmse001106 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 bmse001106 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 5 2 bmse001106 5 3 bmse001106 5 4 bmse001106 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 14.14 'relative height' bmse001106 5 2 11.29 'relative height' bmse001106 5 3 5.55 'relative height' bmse001106 5 4 15.00 'relative height' bmse001106 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 1 134.2995 bmse001106 5 2 1 131.8733 bmse001106 5 3 1 127.3721 bmse001106 5 4 1 126.4287 bmse001106 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 bmse001106 _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 bmse001106 6 2 H 1 'Full H' 12.99 ppm bmse001106 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 bmse001106 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001106 6 2 bmse001106 6 3 bmse001106 6 4 bmse001106 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 361313.46 'absolute height' bmse001106 6 2 642059.88 'absolute height' bmse001106 6 3 180403.22 'absolute height' bmse001106 6 4 358459.68 'absolute height' bmse001106 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 1 134.2154 bmse001106 6 1 2 8.2237 bmse001106 6 2 1 131.7616 bmse001106 6 2 2 8.9511 bmse001106 6 3 1 127.4224 bmse001106 6 3 2 7.7687 bmse001106 6 4 1 126.3151 bmse001106 6 4 2 7.7502 bmse001106 6 stop_ save_