######################### # 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 bmse001173 _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 bmse001173 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 bmse001173 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001173 1 2 bmse001173 1 3 bmse001173 1 4 bmse001173 1 5 bmse001173 1 6 bmse001173 1 7 bmse001173 1 8 bmse001173 1 9 bmse001173 1 10 bmse001173 1 11 bmse001173 1 12 bmse001173 1 13 bmse001173 1 14 bmse001173 1 15 bmse001173 1 16 bmse001173 1 17 bmse001173 1 18 bmse001173 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 3.05 'relative height' bmse001173 1 2 3.02 'relative height' bmse001173 1 3 0.92 'relative height' bmse001173 1 4 1.43 'relative height' bmse001173 1 5 3.12 'relative height' bmse001173 1 6 3.31 'relative height' bmse001173 1 7 0.99 'relative height' bmse001173 1 8 3.00 'relative height' bmse001173 1 9 1.87 'relative height' bmse001173 1 10 1.79 'relative height' bmse001173 1 11 1.97 'relative height' bmse001173 1 12 1.69 'relative height' bmse001173 1 13 15.00 'relative height' bmse001173 1 14 1.32 'relative height' bmse001173 1 15 2.48 'relative height' bmse001173 1 16 3.35 'relative height' bmse001173 1 17 2.25 'relative height' bmse001173 1 18 1.08 'relative height' bmse001173 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 8.2003 bmse001173 1 2 1 7.5574 bmse001173 1 3 1 7.5532 bmse001173 1 4 1 7.5426 bmse001173 1 5 1 7.5397 bmse001173 1 6 1 7.0095 bmse001173 1 7 1 7.0053 bmse001173 1 8 1 6.9918 bmse001173 1 9 1 6.4280 bmse001173 1 10 1 6.4239 bmse001173 1 11 1 6.2957 bmse001173 1 12 1 6.2915 bmse001173 1 13 1 3.8395 bmse001173 1 14 1 2.0654 bmse001173 1 15 1 2.0611 bmse001173 1 16 1 2.0568 bmse001173 1 17 1 2.0524 bmse001173 1 18 1 2.0481 bmse001173 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 bmse001173 _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 bmse001173 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 bmse001173 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001173 3 2 bmse001173 3 3 bmse001173 3 4 bmse001173 3 5 bmse001173 3 6 bmse001173 3 7 bmse001173 3 8 bmse001173 3 9 bmse001173 3 10 bmse001173 3 11 bmse001173 3 12 bmse001173 3 13 bmse001173 3 14 bmse001173 3 15 bmse001173 3 16 bmse001173 3 17 bmse001173 3 18 bmse001173 3 19 bmse001173 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 0.03 'relative height' bmse001173 3 2 0.03 'relative height' bmse001173 3 3 0.06 'relative height' bmse001173 3 4 0.04 'relative height' bmse001173 3 5 0.04 'relative height' bmse001173 3 6 0.19 'relative height' bmse001173 3 7 0.23 'relative height' bmse001173 3 8 0.10 'relative height' bmse001173 3 9 1.35 'relative height' bmse001173 3 10 0.12 'relative height' bmse001173 3 11 0.04 'relative height' bmse001173 3 12 0.04 'relative height' bmse001173 3 13 1.12 'relative height' bmse001173 3 14 0.06 'relative height' bmse001173 3 15 0.08 'relative height' bmse001173 3 16 0.07 'relative height' bmse001173 3 17 0.07 'relative height' bmse001173 3 18 0.12 'relative height' bmse001173 3 19 0.14 'relative height' bmse001173 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 1 181.5513 bmse001173 3 2 1 181.4802 bmse001173 3 3 1 165.0336 bmse001173 3 4 1 163.9012 bmse001173 3 5 1 163.6098 bmse001173 3 6 1 160.6561 bmse001173 3 7 1 159.0478 bmse001173 3 8 1 154.5202 bmse001173 3 9 1 131.1019 bmse001173 3 10 1 124.1744 bmse001173 3 11 1 123.8117 bmse001173 3 12 1 123.7777 bmse001173 3 13 1 114.4998 bmse001173 3 14 1 106.1026 bmse001173 3 15 1 99.8315 bmse001173 3 16 1 94.5348 bmse001173 3 17 1 94.4880 bmse001173 3 18 1 55.5907 bmse001173 3 19 1 55.5582 bmse001173 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 9 181.5513 1 4 1 1 1 BMET001173 C16 bmse001173 3 10 1 10 124.1744 1 5 1 1 1 BMET001173 C9 bmse001173 3 11 1 7 123.8117 1 2 1 1 1 BMET001173 C12 bmse001173 3 14 1 6 106.1026 1 1 1 1 1 BMET001173 C15 bmse001173 3 18 1 21 55.5907 1 16 1 1 1 BMET001173 C1 bmse001173 3 3 1 17 165.0336 1 12 1 1 1 BMET001173 C10 bmse001173 3 4 1 11 163.9012 1 6 1 1 1 BMET001173 C13 bmse001173 3 6 1 20 160.6561 1 15 1 1 1 BMET001173 C11 bmse001173 3 7 1 8 159.0478 1 3 1 1 1 BMET001173 C14 bmse001173 3 8 1 12 154.5202 1 7 1 1 1 BMET001173 C8 bmse001173 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 bmse001173 _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 bmse001173 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 bmse001173 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001173 4 2 bmse001173 4 3 bmse001173 4 4 bmse001173 4 5 bmse001173 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 0.84 'relative height' bmse001173 4 2 15.00 'relative height' bmse001173 4 3 9.28 'relative height' bmse001173 4 4 0.93 'relative height' bmse001173 4 5 0.73 'relative height' bmse001173 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 1 154.4992 bmse001173 4 2 1 131.1004 bmse001173 4 3 1 114.4956 bmse001173 4 4 1 99.8044 bmse001173 4 5 1 94.5061 bmse001173 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 bmse001173 _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 bmse001173 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 bmse001173 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001173 5 2 bmse001173 5 3 bmse001173 5 4 bmse001173 5 5 bmse001173 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 0.50 'relative height' bmse001173 5 2 15.00 'relative height' bmse001173 5 3 8.92 'relative height' bmse001173 5 4 0.80 'relative height' bmse001173 5 5 0.77 'relative height' bmse001173 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 1 154.5109 bmse001173 5 2 1 131.1019 bmse001173 5 3 1 114.5004 bmse001173 5 4 1 99.8001 bmse001173 5 5 1 94.5371 bmse001173 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 bmse001173 _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 bmse001173 6 2 H 1 'Full H' 12.99 ppm bmse001173 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 bmse001173 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001173 6 2 bmse001173 6 3 bmse001173 6 4 bmse001173 6 5 bmse001173 6 6 bmse001173 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 25954.67 'absolute height' bmse001173 6 2 364275.17 'absolute height' bmse001173 6 3 119528.01 'absolute height' bmse001173 6 4 266133.61 'absolute height' bmse001173 6 5 236075.96 'absolute height' bmse001173 6 6 360194.91 'absolute height' bmse001173 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 1 154.5516 bmse001173 6 1 2 8.1940 bmse001173 6 2 1 131.0121 bmse001173 6 2 2 7.5522 bmse001173 6 3 1 114.2112 bmse001173 6 3 2 7.0034 bmse001173 6 4 1 99.6694 bmse001173 6 4 2 6.2939 bmse001173 6 5 1 94.3551 bmse001173 6 5 2 6.4312 bmse001173 6 6 1 55.3775 bmse001173 6 6 2 3.8380 bmse001173 6 stop_ save_