######################### # 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 bmse001100 _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 bmse001100 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 bmse001100 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001100 1 2 bmse001100 1 3 bmse001100 1 4 bmse001100 1 5 bmse001100 1 6 bmse001100 1 7 bmse001100 1 8 bmse001100 1 9 bmse001100 1 10 bmse001100 1 11 bmse001100 1 12 bmse001100 1 13 bmse001100 1 14 bmse001100 1 15 bmse001100 1 16 bmse001100 1 17 bmse001100 1 18 bmse001100 1 19 bmse001100 1 20 bmse001100 1 21 bmse001100 1 22 bmse001100 1 23 bmse001100 1 24 bmse001100 1 25 bmse001100 1 26 bmse001100 1 27 bmse001100 1 28 bmse001100 1 29 bmse001100 1 30 bmse001100 1 31 bmse001100 1 32 bmse001100 1 33 bmse001100 1 34 bmse001100 1 35 bmse001100 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 0.94 'relative height' bmse001100 1 2 1.71 'relative height' bmse001100 1 3 0.81 'relative height' bmse001100 1 4 0.57 'relative height' bmse001100 1 5 1.01 'relative height' bmse001100 1 6 0.64 'relative height' bmse001100 1 7 0.77 'relative height' bmse001100 1 8 1.31 'relative height' bmse001100 1 9 0.67 'relative height' bmse001100 1 10 0.82 'relative height' bmse001100 1 11 0.89 'relative height' bmse001100 1 12 0.84 'relative height' bmse001100 1 13 1.24 'relative height' bmse001100 1 14 0.59 'relative height' bmse001100 1 15 0.57 'relative height' bmse001100 1 16 0.51 'relative height' bmse001100 1 17 0.35 'relative height' bmse001100 1 18 15.00 'relative height' bmse001100 1 19 0.30 'relative height' bmse001100 1 20 0.56 'relative height' bmse001100 1 21 0.37 'relative height' bmse001100 1 22 0.41 'relative height' bmse001100 1 23 1.13 'relative height' bmse001100 1 24 1.52 'relative height' bmse001100 1 25 0.96 'relative height' bmse001100 1 26 0.86 'relative height' bmse001100 1 27 1.36 'relative height' bmse001100 1 28 0.89 'relative height' bmse001100 1 29 0.84 'relative height' bmse001100 1 30 1.60 'relative height' bmse001100 1 31 1.74 'relative height' bmse001100 1 32 0.45 'relative height' bmse001100 1 33 0.74 'relative height' bmse001100 1 34 0.64 'relative height' bmse001100 1 35 0.60 'relative height' bmse001100 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 4.0694 bmse001100 1 2 1 4.0586 bmse001100 1 3 1 4.0478 bmse001100 1 4 1 3.4692 bmse001100 1 5 1 3.4588 bmse001100 1 6 1 3.4477 bmse001100 1 7 1 3.4417 bmse001100 1 8 1 3.4311 bmse001100 1 9 1 3.4206 bmse001100 1 10 1 3.3038 bmse001100 1 11 1 3.2943 bmse001100 1 12 1 3.2871 bmse001100 1 13 1 3.2769 bmse001100 1 14 1 3.2666 bmse001100 1 15 1 3.2595 bmse001100 1 16 1 3.2499 bmse001100 1 17 1 2.2898 bmse001100 1 18 1 2.2249 bmse001100 1 19 1 2.1710 bmse001100 1 20 1 2.1611 bmse001100 1 21 1 2.1540 bmse001100 1 22 1 2.1509 bmse001100 1 23 1 2.1437 bmse001100 1 24 1 2.1335 bmse001100 1 25 1 2.1264 bmse001100 1 26 1 2.1234 bmse001100 1 27 1 2.1165 bmse001100 1 28 1 2.1098 bmse001100 1 29 1 2.1066 bmse001100 1 30 1 2.0994 bmse001100 1 31 1 2.0886 bmse001100 1 32 1 2.0824 bmse001100 1 33 1 2.0773 bmse001100 1 34 1 2.0711 bmse001100 1 35 1 2.0608 bmse001100 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 bmse001100 _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 bmse001100 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 bmse001100 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001100 3 2 bmse001100 3 3 bmse001100 3 4 bmse001100 3 5 bmse001100 3 6 bmse001100 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 7.27 'relative height' bmse001100 3 2 2.48 'relative height' bmse001100 3 3 14.44 'relative height' bmse001100 3 4 7.61 'relative height' bmse001100 3 5 13.40 'relative height' bmse001100 3 6 15.00 'relative height' bmse001100 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 1 179.5240 bmse001100 3 2 1 163.1828 bmse001100 3 3 1 55.8566 bmse001100 3 4 1 39.8806 bmse001100 3 5 1 24.0959 bmse001100 3 6 1 20.8511 bmse001100 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 9 179.5240 1 5 1 1 1 BMET001100 C6 bmse001100 3 2 1 8 163.1828 1 4 1 1 1 BMET001100 C4 bmse001100 3 3 1 5 55.8566 1 1 1 1 1 BMET001100 C5 bmse001100 3 4 1 7 39.8806 1 3 1 1 1 BMET001100 C3 bmse001100 3 5 1 6 24.0959 1 2 1 1 1 BMET001100 C2 bmse001100 3 6 1 10 20.8511 1 6 1 1 1 BMET001100 C1 bmse001100 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 bmse001100 _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 bmse001100 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 bmse001100 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001100 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' bmse001100 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 55.8546 bmse001100 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 bmse001100 _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 bmse001100 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 bmse001100 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001100 5 2 bmse001100 5 3 bmse001100 5 4 bmse001100 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 8.92 'relative height' bmse001100 5 2 -14.23 'relative height' bmse001100 5 3 -15.00 'relative height' bmse001100 5 4 8.72 'relative height' bmse001100 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 55.8635 bmse001100 5 2 1 39.8858 bmse001100 5 3 1 24.1028 bmse001100 5 4 1 20.8583 bmse001100 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 bmse001100 _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 bmse001100 6 2 H 1 'Full H' 13.3375 ppm bmse001100 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 bmse001100 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001100 6 2 bmse001100 6 3 bmse001100 6 4 bmse001100 6 5 bmse001100 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 997949.58 'absolute height' bmse001100 6 2 650154.54 'absolute height' bmse001100 6 3 633128.20 'absolute height' bmse001100 6 4 780236.71 'absolute height' bmse001100 6 5 1753603.95 'absolute height' bmse001100 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 55.8420 bmse001100 6 1 2 4.0548 bmse001100 6 2 1 39.8986 bmse001100 6 2 2 3.4405 bmse001100 6 3 1 39.9139 bmse001100 6 3 2 3.2770 bmse001100 6 4 1 24.1120 bmse001100 6 4 2 2.1071 bmse001100 6 5 1 20.8289 bmse001100 6 5 2 2.2226 bmse001100 6 stop_ save_