######################### # 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 bmse001147 _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 bmse001147 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 bmse001147 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 1 2 bmse001147 1 3 bmse001147 1 4 bmse001147 1 5 bmse001147 1 6 bmse001147 1 7 bmse001147 1 8 bmse001147 1 9 bmse001147 1 10 bmse001147 1 11 bmse001147 1 12 bmse001147 1 13 bmse001147 1 14 bmse001147 1 15 bmse001147 1 16 bmse001147 1 17 bmse001147 1 18 bmse001147 1 19 bmse001147 1 20 bmse001147 1 21 bmse001147 1 22 bmse001147 1 23 bmse001147 1 24 bmse001147 1 25 bmse001147 1 26 bmse001147 1 27 bmse001147 1 28 bmse001147 1 29 bmse001147 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 7.76 'relative height' bmse001147 1 2 7.84 'relative height' bmse001147 1 3 4.79 'relative height' bmse001147 1 4 10.31 'relative height' bmse001147 1 5 5.96 'relative height' bmse001147 1 6 5.53 'relative height' bmse001147 1 7 3.04 'relative height' bmse001147 1 8 2.82 'relative height' bmse001147 1 9 6.71 'relative height' bmse001147 1 10 7.28 'relative height' bmse001147 1 11 6.66 'relative height' bmse001147 1 12 5.91 'relative height' bmse001147 1 13 15.00 'relative height' bmse001147 1 14 3.62 'relative height' bmse001147 1 15 3.83 'relative height' bmse001147 1 16 1.59 'relative height' bmse001147 1 17 2.32 'relative height' bmse001147 1 18 3.27 'relative height' bmse001147 1 19 3.23 'relative height' bmse001147 1 20 2.25 'relative height' bmse001147 1 21 1.53 'relative height' bmse001147 1 22 2.77 'relative height' bmse001147 1 23 2.97 'relative height' bmse001147 1 24 3.55 'relative height' bmse001147 1 25 3.22 'relative height' bmse001147 1 26 3.27 'relative height' bmse001147 1 27 3.26 'relative height' bmse001147 1 28 2.83 'relative height' bmse001147 1 29 2.73 'relative height' bmse001147 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 6.8357 bmse001147 1 2 1 6.8320 bmse001147 1 3 1 6.7678 bmse001147 1 4 1 6.7516 bmse001147 1 5 1 6.7250 bmse001147 1 6 1 6.7212 bmse001147 1 7 1 6.7087 bmse001147 1 8 1 6.7049 bmse001147 1 9 1 5.9272 bmse001147 1 10 1 5.9226 bmse001147 1 11 1 5.8546 bmse001147 1 12 1 5.8501 bmse001147 1 13 1 4.9080 bmse001147 1 14 1 4.5705 bmse001147 1 15 1 4.5555 bmse001147 1 16 1 3.9947 bmse001147 1 17 1 3.9837 bmse001147 1 18 1 3.9790 bmse001147 1 19 1 3.9683 bmse001147 1 20 1 3.9637 bmse001147 1 21 1 3.9526 bmse001147 1 22 1 2.8665 bmse001147 1 23 1 2.8557 bmse001147 1 24 1 2.8343 bmse001147 1 25 1 2.8235 bmse001147 1 26 1 2.5277 bmse001147 1 27 1 2.5113 bmse001147 1 28 1 2.4954 bmse001147 1 29 1 2.4791 bmse001147 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 bmse001147 _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' 236.77 ppm bmse001147 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 bmse001147 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 3 2 bmse001147 3 3 bmse001147 3 4 bmse001147 3 5 bmse001147 3 6 bmse001147 3 7 bmse001147 3 8 bmse001147 3 9 bmse001147 3 10 bmse001147 3 11 bmse001147 3 12 bmse001147 3 13 bmse001147 3 14 bmse001147 3 15 bmse001147 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 0.92 'relative height' bmse001147 3 2 0.86 'relative height' bmse001147 3 3 0.65 'relative height' bmse001147 3 4 0.56 'relative height' bmse001147 3 5 0.79 'relative height' bmse001147 3 6 1.55 'relative height' bmse001147 3 7 1.36 'relative height' bmse001147 3 8 1.20 'relative height' bmse001147 3 9 1.09 'relative height' bmse001147 3 10 1.00 'relative height' bmse001147 3 11 0.82 'relative height' bmse001147 3 12 1.06 'relative height' bmse001147 3 13 1.53 'relative height' bmse001147 3 14 1.26 'relative height' bmse001147 3 15 1.15 'relative height' bmse001147 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 1 157.8306 bmse001147 3 2 1 157.5922 bmse001147 3 3 1 156.9190 bmse001147 3 4 1 146.2494 bmse001147 3 5 1 146.2251 bmse001147 3 6 1 132.1838 bmse001147 3 7 1 120.0568 bmse001147 3 8 1 116.0750 bmse001147 3 9 1 115.2284 bmse001147 3 10 1 100.7915 bmse001147 3 11 1 96.2447 bmse001147 3 12 1 95.4690 bmse001147 3 13 1 82.8419 bmse001147 3 14 1 68.8094 bmse001147 3 15 1 28.5271 bmse001147 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 18 157.8306 1 12 1 1 1 BMET001147 C8 bmse001147 3 10 1 10 100.7915 1 4 1 1 1 BMET001147 C9 bmse001147 3 11 1 17 96.2447 1 11 1 1 1 BMET001147 C4 bmse001147 3 12 1 14 95.4690 1 8 1 1 1 BMET001147 C5 bmse001147 3 13 1 8 82.8419 1 2 1 1 1 BMET001147 C15 bmse001147 3 14 1 7 68.8094 1 1 1 1 1 BMET001147 C13 bmse001147 3 15 1 9 28.5271 1 3 1 1 1 BMET001147 C6 bmse001147 3 2 1 13 157.5922 1 7 1 1 1 BMET001147 C11 bmse001147 3 3 1 11 156.9190 1 5 1 1 1 BMET001147 C14 bmse001147 3 4 1 21 146.2494 1 15 1 1 1 BMET001147 C10 bmse001147 3 5 1 19 146.2251 1 13 1 1 1 BMET001147 C12 bmse001147 3 6 1 12 132.1838 1 6 1 1 1 BMET001147 C7 bmse001147 3 7 1 16 120.0568 1 10 1 1 1 BMET001147 C1 bmse001147 3 8 1 20 116.0750 1 14 1 1 1 BMET001147 C2 bmse001147 3 9 1 15 115.2284 1 9 1 1 1 BMET001147 C3 bmse001147 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 bmse001147 _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 bmse001147 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 bmse001147 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 4 2 bmse001147 4 3 bmse001147 4 4 bmse001147 4 5 bmse001147 4 6 bmse001147 4 7 bmse001147 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' bmse001147 4 2 11.72 'relative height' bmse001147 4 3 12.03 'relative height' bmse001147 4 4 8.18 'relative height' bmse001147 4 5 10.68 'relative height' bmse001147 4 6 11.43 'relative height' bmse001147 4 7 13.20 'relative height' bmse001147 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 1 120.0570 bmse001147 4 2 1 116.0752 bmse001147 4 3 1 115.2293 bmse001147 4 4 1 96.2452 bmse001147 4 5 1 95.4714 bmse001147 4 6 1 82.8456 bmse001147 4 7 1 68.8130 bmse001147 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 bmse001147 _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 bmse001147 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 bmse001147 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 5 2 bmse001147 5 3 bmse001147 5 4 bmse001147 5 5 bmse001147 5 6 bmse001147 5 7 bmse001147 5 8 bmse001147 5 9 bmse001147 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 14.93 'relative height' bmse001147 5 2 10.92 'relative height' bmse001147 5 3 11.62 'relative height' bmse001147 5 4 0.17 'relative height' bmse001147 5 5 8.07 'relative height' bmse001147 5 6 10.71 'relative height' bmse001147 5 7 13.58 'relative height' bmse001147 5 8 15.00 'relative height' bmse001147 5 9 -11.63 'relative height' bmse001147 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 1 120.0569 bmse001147 5 2 1 116.0756 bmse001147 5 3 1 115.2291 bmse001147 5 4 1 100.7914 bmse001147 5 5 1 96.2450 bmse001147 5 6 1 95.4707 bmse001147 5 7 1 82.8440 bmse001147 5 8 1 68.8119 bmse001147 5 9 1 28.5288 bmse001147 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 bmse001147 _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 bmse001147 6 2 H 1 'Full H' 12.99 ppm bmse001147 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 bmse001147 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001147 6 2 bmse001147 6 3 bmse001147 6 4 bmse001147 6 5 bmse001147 6 6 bmse001147 6 7 bmse001147 6 8 bmse001147 6 9 bmse001147 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 206373.95 'absolute height' bmse001147 6 2 207082.47 'absolute height' bmse001147 6 3 318424.79 'absolute height' bmse001147 6 4 312507.33 'absolute height' bmse001147 6 5 248117.82 'absolute height' bmse001147 6 6 292612.97 'absolute height' bmse001147 6 7 220775.92 'absolute height' bmse001147 6 8 108481.21 'absolute height' bmse001147 6 9 137202.53 'absolute height' bmse001147 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 1 119.8709 bmse001147 6 1 2 6.7229 bmse001147 6 2 1 115.9812 bmse001147 6 2 2 6.7552 bmse001147 6 3 1 115.0772 bmse001147 6 3 2 6.8336 bmse001147 6 4 1 96.0823 bmse001147 6 4 2 5.9222 bmse001147 6 5 1 95.3054 bmse001147 6 5 2 5.8489 bmse001147 6 6 1 82.7780 bmse001147 6 6 2 4.5633 bmse001147 6 7 1 68.7494 bmse001147 6 7 2 3.9791 bmse001147 6 8 1 28.5127 bmse001147 6 8 2 2.5030 bmse001147 6 9 1 28.5456 bmse001147 6 9 2 2.8481 bmse001147 6 stop_ save_