######################### # 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 bmse001122 _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 bmse001122 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 bmse001122 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001122 1 2 bmse001122 1 3 bmse001122 1 4 bmse001122 1 5 bmse001122 1 6 bmse001122 1 7 bmse001122 1 8 bmse001122 1 9 bmse001122 1 10 bmse001122 1 11 bmse001122 1 12 bmse001122 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 6.18 'relative height' bmse001122 1 2 6.68 'relative height' bmse001122 1 3 6.92 'relative height' bmse001122 1 4 6.19 'relative height' bmse001122 1 5 15.00 'relative height' bmse001122 1 6 4.10 'relative height' bmse001122 1 7 4.99 'relative height' bmse001122 1 8 1.46 'relative height' bmse001122 1 9 4.77 'relative height' bmse001122 1 10 3.99 'relative height' bmse001122 1 11 4.57 'relative height' bmse001122 1 12 3.47 'relative height' bmse001122 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 7.0504 bmse001122 1 2 1 7.0336 bmse001122 1 3 1 6.6983 bmse001122 1 4 1 6.6814 bmse001122 1 5 1 5.8117 bmse001122 1 6 1 3.2797 bmse001122 1 7 1 3.2643 bmse001122 1 8 1 3.2569 bmse001122 1 9 1 3.2481 bmse001122 1 10 1 2.8599 bmse001122 1 11 1 2.8436 bmse001122 1 12 1 2.8283 bmse001122 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 bmse001122 _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 bmse001122 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 bmse001122 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001122 3 2 bmse001122 3 3 bmse001122 3 4 bmse001122 3 5 bmse001122 3 6 bmse001122 3 7 bmse001122 3 8 bmse001122 3 9 bmse001122 3 10 bmse001122 3 11 bmse001122 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 0.75 'relative height' bmse001122 3 2 0.49 'relative height' bmse001122 3 3 0.57 'relative height' bmse001122 3 4 0.62 'relative height' bmse001122 3 5 0.96 'relative height' bmse001122 3 6 3.66 'relative height' bmse001122 3 7 1.97 'relative height' bmse001122 3 8 0.48 'relative height' bmse001122 3 9 2.99 'relative height' bmse001122 3 10 1.37 'relative height' bmse001122 3 11 1.07 'relative height' bmse001122 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 1 206.4210 bmse001122 3 2 1 166.1722 bmse001122 3 3 1 165.8814 bmse001122 3 4 1 156.4782 bmse001122 3 5 1 134.0186 bmse001122 3 6 1 130.3690 bmse001122 3 7 1 116.1292 bmse001122 3 8 1 105.3154 bmse001122 3 9 1 95.7467 bmse001122 3 10 1 47.4087 bmse001122 3 11 1 31.5208 bmse001122 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 9 206.4210 1 4 1 1 1 BMET001122 C12 bmse001122 3 10 1 7 47.4087 1 2 1 1 1 BMET001122 C6 bmse001122 3 11 1 6 31.5208 1 1 1 1 1 BMET001122 C3 bmse001122 3 2 1 19 166.1722 1 14 1 1 1 BMET001122 C11 bmse001122 3 3 1 13 165.8814 1 8 1 1 1 BMET001122 C13 bmse001122 3 4 1 20 156.4782 1 15 1 1 1 BMET001122 C10 bmse001122 3 5 1 8 134.0186 1 3 1 1 1 BMET001122 C9 bmse001122 3 6 1 11 130.3690 1 6 1 1 1 BMET001122 C1 bmse001122 3 7 1 17 116.1292 1 12 1 1 1 BMET001122 C4 bmse001122 3 8 1 10 105.3154 1 5 1 1 1 BMET001122 C15 bmse001122 3 9 1 15 95.7467 1 10 1 1 1 BMET001122 C7 bmse001122 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 bmse001122 _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 bmse001122 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 bmse001122 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001122 4 2 bmse001122 4 3 bmse001122 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' bmse001122 4 2 10.61 'relative height' bmse001122 4 3 12.13 'relative height' bmse001122 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 1 130.3693 bmse001122 4 2 1 116.1328 bmse001122 4 3 1 95.7472 bmse001122 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 bmse001122 _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 bmse001122 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 bmse001122 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001122 5 2 bmse001122 5 3 bmse001122 5 4 bmse001122 5 5 bmse001122 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 15.00 'relative height' bmse001122 5 2 9.55 'relative height' bmse001122 5 3 12.02 'relative height' bmse001122 5 4 -5.24 'relative height' bmse001122 5 5 -6.68 'relative height' bmse001122 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 1 130.3726 bmse001122 5 2 1 116.1358 bmse001122 5 3 1 95.7504 bmse001122 5 4 1 47.4140 bmse001122 5 5 1 31.5278 bmse001122 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 bmse001122 _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 bmse001122 6 2 H 1 'Full H' 13.3375 ppm bmse001122 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 bmse001122 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001122 6 2 bmse001122 6 3 bmse001122 6 4 bmse001122 6 5 bmse001122 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 369550.14 'absolute height' bmse001122 6 2 345223.75 'absolute height' bmse001122 6 3 495136.33 'absolute height' bmse001122 6 4 309601.34 'absolute height' bmse001122 6 5 252564.74 'absolute height' bmse001122 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 1 130.2791 bmse001122 6 1 2 7.0353 bmse001122 6 2 1 116.0148 bmse001122 6 2 2 6.6827 bmse001122 6 3 1 95.6239 bmse001122 6 3 2 5.8034 bmse001122 6 4 1 47.6335 bmse001122 6 4 2 3.2569 bmse001122 6 5 1 31.7833 bmse001122 6 5 2 2.8392 bmse001122 6 stop_ save_