######################### # 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 bmse001193 _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 bmse001193 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 bmse001193 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001193 1 2 bmse001193 1 3 bmse001193 1 4 bmse001193 1 5 bmse001193 1 6 bmse001193 1 7 bmse001193 1 8 bmse001193 1 9 bmse001193 1 10 bmse001193 1 11 bmse001193 1 12 bmse001193 1 13 bmse001193 1 14 bmse001193 1 15 bmse001193 1 16 bmse001193 1 17 bmse001193 1 18 bmse001193 1 19 bmse001193 1 20 bmse001193 1 21 bmse001193 1 22 bmse001193 1 23 bmse001193 1 24 bmse001193 1 25 bmse001193 1 26 bmse001193 1 27 bmse001193 1 28 bmse001193 1 29 bmse001193 1 30 bmse001193 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 2.23 'relative height' bmse001193 1 2 2.75 'relative height' bmse001193 1 3 1.68 'relative height' bmse001193 1 4 2.22 'relative height' bmse001193 1 5 1.71 'relative height' bmse001193 1 6 1.25 'relative height' bmse001193 1 7 3.68 'relative height' bmse001193 1 8 2.66 'relative height' bmse001193 1 9 9.85 'relative height' bmse001193 1 10 0.97 'relative height' bmse001193 1 11 1.36 'relative height' bmse001193 1 12 1.00 'relative height' bmse001193 1 13 4.70 'relative height' bmse001193 1 14 0.31 'relative height' bmse001193 1 15 0.35 'relative height' bmse001193 1 16 0.39 'relative height' bmse001193 1 17 0.42 'relative height' bmse001193 1 18 0.45 'relative height' bmse001193 1 19 15.00 'relative height' bmse001193 1 20 1.15 'relative height' bmse001193 1 21 14.24 'relative height' bmse001193 1 22 0.46 'relative height' bmse001193 1 23 1.05 'relative height' bmse001193 1 24 1.89 'relative height' bmse001193 1 25 2.57 'relative height' bmse001193 1 26 1.76 'relative height' bmse001193 1 27 0.92 'relative height' bmse001193 1 28 1.33 'relative height' bmse001193 1 29 1.72 'relative height' bmse001193 1 30 1.20 'relative height' bmse001193 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 9.7687 bmse001193 1 2 1 8.6898 bmse001193 1 3 1 8.1162 bmse001193 1 4 1 8.0979 bmse001193 1 5 1 7.9995 bmse001193 1 6 1 7.9814 bmse001193 1 7 1 7.6452 bmse001193 1 8 1 6.9564 bmse001193 1 9 1 6.1012 bmse001193 1 10 1 4.9373 bmse001193 1 11 1 4.9247 bmse001193 1 12 1 4.9118 bmse001193 1 13 1 4.8953 bmse001193 1 14 1 4.2105 bmse001193 1 15 1 4.2095 bmse001193 1 16 1 4.2086 bmse001193 1 17 1 4.2076 bmse001193 1 18 1 4.2066 bmse001193 1 19 1 4.1998 bmse001193 1 20 1 4.1964 bmse001193 1 21 1 4.1006 bmse001193 1 22 1 4.0157 bmse001193 1 23 1 3.3118 bmse001193 1 24 1 3.3085 bmse001193 1 25 1 3.3052 bmse001193 1 26 1 3.3020 bmse001193 1 27 1 3.2987 bmse001193 1 28 1 3.2656 bmse001193 1 29 1 3.2529 bmse001193 1 30 1 3.2402 bmse001193 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 bmse001193 _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 bmse001193 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 bmse001193 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001193 3 2 bmse001193 3 3 bmse001193 3 4 bmse001193 3 5 bmse001193 3 6 bmse001193 3 7 bmse001193 3 8 bmse001193 3 9 bmse001193 3 10 bmse001193 3 11 bmse001193 3 12 bmse001193 3 13 bmse001193 3 14 bmse001193 3 15 bmse001193 3 16 bmse001193 3 17 bmse001193 3 18 bmse001193 3 19 bmse001193 3 20 bmse001193 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 0.11 'relative height' bmse001193 3 2 0.25 'relative height' bmse001193 3 3 0.15 'relative height' bmse001193 3 4 0.14 'relative height' bmse001193 3 5 0.16 'relative height' bmse001193 3 6 0.09 'relative height' bmse001193 3 7 0.24 'relative height' bmse001193 3 8 0.26 'relative height' bmse001193 3 9 0.46 'relative height' bmse001193 3 10 0.24 'relative height' bmse001193 3 11 0.19 'relative height' bmse001193 3 12 0.18 'relative height' bmse001193 3 13 0.22 'relative height' bmse001193 3 14 0.44 'relative height' bmse001193 3 15 0.45 'relative height' bmse001193 3 16 0.35 'relative height' bmse001193 3 17 0.43 'relative height' bmse001193 3 18 0.23 'relative height' bmse001193 3 19 0.23 'relative height' bmse001193 3 20 0.27 'relative height' bmse001193 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 1 152.1806 bmse001193 3 2 1 152.0510 bmse001193 3 3 1 149.9416 bmse001193 3 4 1 146.4605 bmse001193 3 5 1 145.7458 bmse001193 3 6 1 139.6668 bmse001193 3 7 1 135.1376 bmse001193 3 8 1 131.9130 bmse001193 3 9 1 128.0052 bmse001193 3 10 1 124.5432 bmse001193 3 11 1 123.3308 bmse001193 3 12 1 121.8971 bmse001193 3 13 1 121.5078 bmse001193 3 14 1 109.4149 bmse001193 3 15 1 106.5618 bmse001193 3 16 1 103.7092 bmse001193 3 17 1 62.5673 bmse001193 3 18 1 57.6343 bmse001193 3 19 1 57.1970 bmse001193 3 20 1 28.2035 bmse001193 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 11 1 10 123.3308 1 4 1 1 1 BMET001193 C15 bmse001193 3 12 1 11 121.8971 1 5 1 1 1 BMET001193 C12 bmse001193 3 13 1 12 121.5078 1 6 1 1 1 BMET001193 C7 bmse001193 3 14 1 18 109.4149 1 12 1 1 1 BMET001193 C8 bmse001193 3 15 1 15 106.5618 1 9 1 1 1 BMET001193 C9 bmse001193 3 16 1 24 103.7092 1 18 1 1 1 BMET001193 C11 bmse001193 3 19 1 19 57.1970 1 13 1 1 1 BMET001193 C6 bmse001193 3 20 1 20 28.2035 1 14 1 1 1 BMET001193 C5 bmse001193 3 4 1 13 146.4605 1 7 1 1 1 BMET001193 C10 bmse001193 3 6 1 8 139.6668 1 2 1 1 1 BMET001193 C14 bmse001193 3 7 1 7 135.1376 1 1 1 1 1 BMET001193 C16 bmse001193 3 8 1 9 131.9130 1 3 1 1 1 BMET001193 C13 bmse001193 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 bmse001193 _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 bmse001193 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 bmse001193 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001193 4 2 bmse001193 4 3 bmse001193 4 4 bmse001193 4 5 bmse001193 4 6 bmse001193 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 4.66 'relative height' bmse001193 4 2 10.49 'relative height' bmse001193 4 3 10.71 'relative height' bmse001193 4 4 13.10 'relative height' bmse001193 4 5 15.00 'relative height' bmse001193 4 6 12.18 'relative height' bmse001193 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 1 146.2251 bmse001193 4 2 1 127.7665 bmse001193 4 3 1 124.3041 bmse001193 4 4 1 121.2680 bmse001193 4 5 1 109.1776 bmse001193 4 6 1 106.3240 bmse001193 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 bmse001193 _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' 236.77 ppm bmse001193 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 bmse001193 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001193 5 2 bmse001193 5 3 bmse001193 5 4 bmse001193 5 5 bmse001193 5 6 bmse001193 5 7 bmse001193 5 8 bmse001193 5 9 bmse001193 5 10 bmse001193 5 11 bmse001193 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 3.92 'relative height' bmse001193 5 2 10.53 'relative height' bmse001193 5 3 10.78 'relative height' bmse001193 5 4 12.90 'relative height' bmse001193 5 5 15.00 'relative height' bmse001193 5 6 12.42 'relative height' bmse001193 5 7 -14.37 'relative height' bmse001193 5 8 12.23 'relative height' bmse001193 5 9 13.79 'relative height' bmse001193 5 10 -12.42 'relative height' bmse001193 5 11 -13.87 'relative height' bmse001193 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 1 146.4499 bmse001193 5 2 1 127.9907 bmse001193 5 3 1 124.5287 bmse001193 5 4 1 121.4930 bmse001193 5 5 1 109.4027 bmse001193 5 6 1 106.5488 bmse001193 5 7 1 103.7008 bmse001193 5 8 1 62.5602 bmse001193 5 9 1 57.6179 bmse001193 5 10 1 57.1858 bmse001193 5 11 1 28.1929 bmse001193 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 bmse001193 _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 bmse001193 6 2 H 1 'Full H' 12.99 ppm bmse001193 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 bmse001193 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001193 6 2 bmse001193 6 3 bmse001193 6 4 bmse001193 6 5 bmse001193 6 6 bmse001193 6 7 bmse001193 6 8 bmse001193 6 9 bmse001193 6 10 bmse001193 6 11 bmse001193 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 38503.33 'absolute height' bmse001193 6 2 54592.84 'absolute height' bmse001193 6 3 75462.28 'absolute height' bmse001193 6 4 132271.65 'absolute height' bmse001193 6 5 121176.75 'absolute height' bmse001193 6 6 121045.12 'absolute height' bmse001193 6 7 259205.83 'absolute height' bmse001193 6 8 186703.33 'absolute height' bmse001193 6 9 243703.65 'absolute height' bmse001193 6 10 225471.81 'absolute height' bmse001193 6 11 165583.95 'absolute height' bmse001193 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 1 146.3664 bmse001193 6 1 2 9.7549 bmse001193 6 2 1 127.5737 bmse001193 6 2 2 8.1051 bmse001193 6 3 1 124.4114 bmse001193 6 3 2 7.9867 bmse001193 6 4 1 121.6106 bmse001193 6 4 2 8.6805 bmse001193 6 5 1 109.2327 bmse001193 6 5 2 6.9461 bmse001193 6 6 1 106.4319 bmse001193 6 6 2 7.6314 bmse001193 6 7 1 103.6310 bmse001193 6 7 2 6.1000 bmse001193 6 8 1 62.1793 bmse001193 6 8 2 4.1971 bmse001193 6 9 1 57.2793 bmse001193 6 9 2 4.1070 bmse001193 6 10 1 57.0259 bmse001193 6 10 2 4.9181 bmse001193 6 11 1 28.2172 bmse001193 6 11 2 3.2573 bmse001193 6 stop_ save_