######################### # 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 bmse001185 _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 bmse001185 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 bmse001185 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001185 1 2 bmse001185 1 3 bmse001185 1 4 bmse001185 1 5 bmse001185 1 6 bmse001185 1 7 bmse001185 1 8 bmse001185 1 9 bmse001185 1 10 bmse001185 1 11 bmse001185 1 12 bmse001185 1 13 bmse001185 1 14 bmse001185 1 15 bmse001185 1 16 bmse001185 1 17 bmse001185 1 18 bmse001185 1 19 bmse001185 1 20 bmse001185 1 21 bmse001185 1 22 bmse001185 1 23 bmse001185 1 24 bmse001185 1 25 bmse001185 1 26 bmse001185 1 27 bmse001185 1 28 bmse001185 1 29 bmse001185 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 0.21 'relative height' bmse001185 1 2 0.18 'relative height' bmse001185 1 3 0.16 'relative height' bmse001185 1 4 0.24 'relative height' bmse001185 1 5 0.38 'relative height' bmse001185 1 6 0.39 'relative height' bmse001185 1 7 0.31 'relative height' bmse001185 1 8 0.17 'relative height' bmse001185 1 9 0.21 'relative height' bmse001185 1 10 0.21 'relative height' bmse001185 1 11 0.26 'relative height' bmse001185 1 12 0.25 'relative height' bmse001185 1 13 0.51 'relative height' bmse001185 1 14 0.40 'relative height' bmse001185 1 15 0.32 'relative height' bmse001185 1 16 0.30 'relative height' bmse001185 1 17 0.33 'relative height' bmse001185 1 18 0.13 'relative height' bmse001185 1 19 0.21 'relative height' bmse001185 1 20 1.40 'relative height' bmse001185 1 21 1.21 'relative height' bmse001185 1 22 0.16 'relative height' bmse001185 1 23 0.21 'relative height' bmse001185 1 24 0.24 'relative height' bmse001185 1 25 0.28 'relative height' bmse001185 1 26 0.24 'relative height' bmse001185 1 27 0.15 'relative height' bmse001185 1 28 15.00 'relative height' bmse001185 1 29 7.01 'relative height' bmse001185 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 2.0456 bmse001185 1 2 1 2.0383 bmse001185 1 3 1 2.0366 bmse001185 1 4 1 2.0266 bmse001185 1 5 1 2.0223 bmse001185 1 6 1 2.0199 bmse001185 1 7 1 2.0154 bmse001185 1 8 1 2.0062 bmse001185 1 9 1 1.9991 bmse001185 1 10 1 1.9973 bmse001185 1 11 1 1.6825 bmse001185 1 12 1 1.6804 bmse001185 1 13 1 1.6751 bmse001185 1 14 1 1.6672 bmse001185 1 15 1 1.6644 bmse001185 1 16 1 1.6603 bmse001185 1 17 1 1.6446 bmse001185 1 18 1 1.5334 bmse001185 1 19 1 1.5277 bmse001185 1 20 1 1.5044 bmse001185 1 21 1 1.4871 bmse001185 1 22 1 1.4151 bmse001185 1 23 1 1.4130 bmse001185 1 24 1 1.4106 bmse001185 1 25 1 1.4082 bmse001185 1 26 1 1.4058 bmse001185 1 27 1 1.4010 bmse001185 1 28 1 1.2410 bmse001185 1 29 1 1.0541 bmse001185 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 bmse001185 _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 bmse001185 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 bmse001185 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001185 3 2 bmse001185 3 3 bmse001185 3 4 bmse001185 3 5 bmse001185 3 6 bmse001185 3 7 bmse001185 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 1.83 'relative height' bmse001185 3 2 2.06 'relative height' bmse001185 3 3 6.96 'relative height' bmse001185 3 4 10.31 'relative height' bmse001185 3 5 13.72 'relative height' bmse001185 3 6 4.75 'relative height' bmse001185 3 7 10.68 'relative height' bmse001185 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 73.6497 bmse001185 3 2 1 69.8034 bmse001185 3 3 1 32.9037 bmse001185 3 4 1 31.4849 bmse001185 3 5 1 28.8973 bmse001185 3 6 1 27.5994 bmse001185 3 7 1 22.8194 bmse001185 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 4 73.6497 1 3 1 1 1 BMET001185 C9 bmse001185 3 2 1 3 69.8034 1 2 1 1 1 BMET001185 C10 bmse001185 3 3 1 2 32.9037 1 1 1 1 1 BMET001185 C8 bmse001185 3 4 1 7 31.4849 1 6 1 1 1 BMET001185 C6 bmse001185 3 5 1 10 28.8973 1 9 1 1 1 BMET001185 C1 bmse001185 3 6 1 9 27.5994 1 8 1 1 1 BMET001185 C3 bmse001185 3 7 1 5 22.8194 1 4 1 1 1 BMET001185 C4 bmse001185 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 bmse001185 _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 bmse001185 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 bmse001185 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001185 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' bmse001185 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 32.9026 bmse001185 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 bmse001185 _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 bmse001185 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 bmse001185 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001185 5 2 bmse001185 5 3 bmse001185 5 4 bmse001185 5 5 bmse001185 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 4.01 'relative height' bmse001185 5 2 -6.92 'relative height' bmse001185 5 3 13.24 'relative height' bmse001185 5 4 5.87 'relative height' bmse001185 5 5 -15.00 'relative height' bmse001185 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 32.8974 bmse001185 5 2 1 31.4802 bmse001185 5 3 1 28.8863 bmse001185 5 4 1 27.5856 bmse001185 5 5 1 22.8088 bmse001185 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 bmse001185 _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 bmse001185 6 2 H 1 'Full H' 12.99 ppm bmse001185 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 bmse001185 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001185 6 2 bmse001185 6 3 bmse001185 6 4 bmse001185 6 5 bmse001185 6 6 bmse001185 6 7 bmse001185 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 127106.93 'absolute height' bmse001185 6 2 176964.49 'absolute height' bmse001185 6 3 145897.08 'absolute height' bmse001185 6 4 580907.42 'absolute height' bmse001185 6 5 382021.53 'absolute height' bmse001185 6 6 146426.59 'absolute height' bmse001185 6 7 121258.67 'absolute height' bmse001185 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 32.8938 bmse001185 6 1 2 1.4060 bmse001185 6 2 1 31.5665 bmse001185 6 2 2 1.4941 bmse001185 6 3 1 31.5250 bmse001185 6 3 2 1.6526 bmse001185 6 4 1 28.8703 bmse001185 6 4 2 1.2333 bmse001185 6 5 1 27.6673 bmse001185 6 5 2 1.0465 bmse001185 6 6 1 22.9386 bmse001185 6 6 2 1.4905 bmse001185 6 7 1 22.9386 bmse001185 6 7 2 2.0085 bmse001185 6 stop_ save_