######################### # 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 bmse001103 _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 bmse001103 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 bmse001103 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001103 1 2 bmse001103 1 3 bmse001103 1 4 bmse001103 1 5 bmse001103 1 6 bmse001103 1 7 bmse001103 1 8 bmse001103 1 9 bmse001103 1 10 bmse001103 1 11 bmse001103 1 12 bmse001103 1 13 bmse001103 1 14 bmse001103 1 15 bmse001103 1 16 bmse001103 1 17 bmse001103 1 18 bmse001103 1 19 bmse001103 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 7.19 'relative height' bmse001103 1 2 7.96 'relative height' bmse001103 1 3 5.74 'relative height' bmse001103 1 4 0.98 'relative height' bmse001103 1 5 3.78 'relative height' bmse001103 1 6 1.23 'relative height' bmse001103 1 7 2.63 'relative height' bmse001103 1 8 4.05 'relative height' bmse001103 1 9 2.22 'relative height' bmse001103 1 10 6.46 'relative height' bmse001103 1 11 7.70 'relative height' bmse001103 1 12 1.28 'relative height' bmse001103 1 13 2.71 'relative height' bmse001103 1 14 1.66 'relative height' bmse001103 1 15 15.00 'relative height' bmse001103 1 16 7.63 'relative height' bmse001103 1 17 7.73 'relative height' bmse001103 1 18 7.12 'relative height' bmse001103 1 19 6.84 'relative height' bmse001103 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 8.0882 bmse001103 1 2 1 8.0743 bmse001103 1 3 1 8.0713 bmse001103 1 4 1 7.6393 bmse001103 1 5 1 7.6247 bmse001103 1 6 1 7.6198 bmse001103 1 7 1 7.6130 bmse001103 1 8 1 7.6106 bmse001103 1 9 1 7.6080 bmse001103 1 10 1 7.5976 bmse001103 1 11 1 7.5824 bmse001103 1 12 1 7.5718 bmse001103 1 13 1 7.5687 bmse001103 1 14 1 7.5655 bmse001103 1 15 1 6.9917 bmse001103 1 16 1 6.5384 bmse001103 1 17 1 6.5342 bmse001103 1 18 1 6.2337 bmse001103 1 19 1 6.2296 bmse001103 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 bmse001103 _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 bmse001103 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 bmse001103 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001103 3 2 bmse001103 3 3 bmse001103 3 4 bmse001103 3 5 bmse001103 3 6 bmse001103 3 7 bmse001103 3 8 bmse001103 3 9 bmse001103 3 10 bmse001103 3 11 bmse001103 3 12 bmse001103 3 13 bmse001103 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 1.11 'relative height' bmse001103 3 2 0.87 'relative height' bmse001103 3 3 0.72 'relative height' bmse001103 3 4 0.93 'relative height' bmse001103 3 5 0.82 'relative height' bmse001103 3 6 0.99 'relative height' bmse001103 3 7 0.63 'relative height' bmse001103 3 8 2.01 'relative height' bmse001103 3 9 2.69 'relative height' bmse001103 3 10 0.94 'relative height' bmse001103 3 11 0.75 'relative height' bmse001103 3 12 0.90 'relative height' bmse001103 3 13 1.28 'relative height' bmse001103 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 1 181.9094 bmse001103 3 2 1 164.4433 bmse001103 3 3 1 163.1681 bmse001103 3 4 1 161.4695 bmse001103 3 5 1 157.4688 bmse001103 3 6 1 132.0568 bmse001103 3 7 1 130.7131 bmse001103 3 8 1 129.1623 bmse001103 3 9 1 126.4353 bmse001103 3 10 1 105.1865 bmse001103 3 11 1 103.9818 bmse001103 3 12 1 99.0277 bmse001103 3 13 1 94.1422 bmse001103 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 bmse001103 _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 bmse001103 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 bmse001103 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001103 4 2 bmse001103 4 3 bmse001103 4 4 bmse001103 4 5 bmse001103 4 6 bmse001103 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 4.99 'relative height' bmse001103 4 2 12.69 'relative height' bmse001103 4 3 15.00 'relative height' bmse001103 4 4 5.65 'relative height' bmse001103 4 5 4.70 'relative height' bmse001103 4 6 6.79 'relative height' bmse001103 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 1 132.0162 bmse001103 4 2 1 129.1204 bmse001103 4 3 1 126.3950 bmse001103 4 4 1 105.1430 bmse001103 4 5 1 98.9858 bmse001103 4 6 1 94.1005 bmse001103 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 bmse001103 _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 bmse001103 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 bmse001103 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001103 5 2 bmse001103 5 3 bmse001103 5 4 bmse001103 5 5 bmse001103 5 6 bmse001103 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 5.39 'relative height' bmse001103 5 2 14.45 'relative height' bmse001103 5 3 15.00 'relative height' bmse001103 5 4 6.55 'relative height' bmse001103 5 5 4.25 'relative height' bmse001103 5 6 7.78 'relative height' bmse001103 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 1 132.0044 bmse001103 5 2 1 129.1107 bmse001103 5 3 1 126.3839 bmse001103 5 4 1 105.1335 bmse001103 5 5 1 98.9767 bmse001103 5 6 1 94.0922 bmse001103 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 bmse001103 _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 bmse001103 6 2 H 1 'Full H' 12.99 ppm bmse001103 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 bmse001103 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001103 6 2 bmse001103 6 3 bmse001103 6 4 bmse001103 6 5 bmse001103 6 6 bmse001103 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 122287.44 'absolute height' bmse001103 6 2 432332.65 'absolute height' bmse001103 6 3 505859.86 'absolute height' bmse001103 6 4 158379.33 'absolute height' bmse001103 6 5 266113.98 'absolute height' bmse001103 6 6 331842.57 'absolute height' bmse001103 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 1 132.0281 bmse001103 6 1 2 7.6081 bmse001103 6 2 1 129.0649 bmse001103 6 2 2 7.5812 bmse001103 6 3 1 126.4840 bmse001103 6 3 2 8.0741 bmse001103 6 4 1 105.0994 bmse001103 6 4 2 6.9888 bmse001103 6 5 1 99.0375 bmse001103 6 5 2 6.2280 bmse001103 6 6 1 94.1121 bmse001103 6 6 2 6.5304 bmse001103 6 stop_ save_