######################### # 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 bmse001141 _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 bmse001141 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 bmse001141 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001141 1 2 bmse001141 1 3 bmse001141 1 4 bmse001141 1 5 bmse001141 1 6 bmse001141 1 7 bmse001141 1 8 bmse001141 1 9 bmse001141 1 10 bmse001141 1 11 bmse001141 1 12 bmse001141 1 13 bmse001141 1 14 bmse001141 1 15 bmse001141 1 16 bmse001141 1 17 bmse001141 1 18 bmse001141 1 19 bmse001141 1 20 bmse001141 1 21 bmse001141 1 22 bmse001141 1 23 bmse001141 1 24 bmse001141 1 25 bmse001141 1 26 bmse001141 1 27 bmse001141 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 1.10 'relative height' bmse001141 1 2 1.19 'relative height' bmse001141 1 3 1.52 'relative height' bmse001141 1 4 0.93 'relative height' bmse001141 1 5 1.02 'relative height' bmse001141 1 6 1.36 'relative height' bmse001141 1 7 1.43 'relative height' bmse001141 1 8 0.98 'relative height' bmse001141 1 9 1.05 'relative height' bmse001141 1 10 0.90 'relative height' bmse001141 1 11 0.83 'relative height' bmse001141 1 12 1.63 'relative height' bmse001141 1 13 1.37 'relative height' bmse001141 1 14 1.36 'relative height' bmse001141 1 15 4.37 'relative height' bmse001141 1 16 2.58 'relative height' bmse001141 1 17 2.69 'relative height' bmse001141 1 18 2.50 'relative height' bmse001141 1 19 2.37 'relative height' bmse001141 1 20 3.68 'relative height' bmse001141 1 21 0.92 'relative height' bmse001141 1 22 2.24 'relative height' bmse001141 1 23 2.26 'relative height' bmse001141 1 24 0.81 'relative height' bmse001141 1 25 2.34 'relative height' bmse001141 1 26 14.55 'relative height' bmse001141 1 27 15.00 'relative height' bmse001141 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 8.0103 bmse001141 1 2 1 8.0095 bmse001141 1 3 1 8.0032 bmse001141 1 4 1 7.9999 bmse001141 1 5 1 7.9972 bmse001141 1 6 1 7.9922 bmse001141 1 7 1 7.9914 bmse001141 1 8 1 7.9658 bmse001141 1 9 1 7.9650 bmse001141 1 10 1 7.9598 bmse001141 1 11 1 7.9578 bmse001141 1 12 1 7.9541 bmse001141 1 13 1 7.9477 bmse001141 1 14 1 7.9469 bmse001141 1 15 1 7.8614 bmse001141 1 16 1 7.8552 bmse001141 1 17 1 7.8544 bmse001141 1 18 1 7.8504 bmse001141 1 19 1 7.8495 bmse001141 1 20 1 7.8433 bmse001141 1 21 1 6.9805 bmse001141 1 22 1 6.9775 bmse001141 1 23 1 6.9743 bmse001141 1 24 1 6.9713 bmse001141 1 25 1 3.3613 bmse001141 1 26 1 2.1144 bmse001141 1 27 1 2.1113 bmse001141 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 bmse001141 _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 bmse001141 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 bmse001141 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001141 3 2 bmse001141 3 3 bmse001141 3 4 bmse001141 3 5 bmse001141 3 6 bmse001141 3 7 bmse001141 3 8 bmse001141 3 9 bmse001141 3 10 bmse001141 3 11 bmse001141 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 0.88 'relative height' bmse001141 3 2 1.68 'relative height' bmse001141 3 3 2.22 'relative height' bmse001141 3 4 3.03 'relative height' bmse001141 3 5 2.68 'relative height' bmse001141 3 6 3.40 'relative height' bmse001141 3 7 1.91 'relative height' bmse001141 3 8 2.12 'relative height' bmse001141 3 9 4.63 'relative height' bmse001141 3 10 4.17 'relative height' bmse001141 3 11 2.95 'relative height' bmse001141 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 1 184.8987 bmse001141 3 2 1 184.4521 bmse001141 3 3 1 147.9094 bmse001141 3 4 1 135.0868 bmse001141 3 5 1 133.8737 bmse001141 3 6 1 133.8485 bmse001141 3 7 1 131.6334 bmse001141 3 8 1 131.6031 bmse001141 3 9 1 125.9048 bmse001141 3 10 1 125.4418 bmse001141 3 11 1 15.8560 bmse001141 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 bmse001141 _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 bmse001141 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 bmse001141 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001141 4 2 bmse001141 4 3 bmse001141 4 4 bmse001141 4 5 bmse001141 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' bmse001141 4 2 11.98 'relative height' bmse001141 4 3 11.30 'relative height' bmse001141 4 4 11.28 'relative height' bmse001141 4 5 13.35 'relative height' bmse001141 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 1 135.0942 bmse001141 4 2 1 133.8802 bmse001141 4 3 1 133.8513 bmse001141 4 4 1 125.9094 bmse001141 4 5 1 125.4469 bmse001141 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 bmse001141 _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 bmse001141 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 bmse001141 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001141 5 2 bmse001141 5 3 bmse001141 5 4 bmse001141 5 5 bmse001141 5 6 bmse001141 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 15.00 'relative height' bmse001141 5 2 12.33 'relative height' bmse001141 5 3 11.93 'relative height' bmse001141 5 4 12.09 'relative height' bmse001141 5 5 12.62 'relative height' bmse001141 5 6 9.38 'relative height' bmse001141 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 1 135.1002 bmse001141 5 2 1 133.8861 bmse001141 5 3 1 133.8572 bmse001141 5 4 1 125.9152 bmse001141 5 5 1 125.4528 bmse001141 5 6 1 15.8646 bmse001141 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 bmse001141 _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 bmse001141 6 2 H 1 'Full H' 12.99 ppm bmse001141 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 bmse001141 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001141 6 2 bmse001141 6 3 bmse001141 6 4 bmse001141 6 5 bmse001141 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 549114.89 'absolute height' bmse001141 6 2 493250.82 'absolute height' bmse001141 6 3 236187.67 'absolute height' bmse001141 6 4 241700.87 'absolute height' bmse001141 6 5 1160942.73 'absolute height' bmse001141 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 1 133.8132 bmse001141 6 1 2 7.8555 bmse001141 6 2 1 134.9558 bmse001141 6 2 2 6.9775 bmse001141 6 3 1 125.8155 bmse001141 6 3 2 8.0011 bmse001141 6 4 1 125.4499 bmse001141 6 4 2 7.9541 bmse001141 6 5 1 15.8487 bmse001141 6 5 2 2.1122 bmse001141 6 stop_ save_