######################### # 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 bmse001131 _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 bmse001131 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 bmse001131 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 1 2 bmse001131 1 3 bmse001131 1 4 bmse001131 1 5 bmse001131 1 6 bmse001131 1 7 bmse001131 1 8 bmse001131 1 9 bmse001131 1 10 bmse001131 1 11 bmse001131 1 12 bmse001131 1 13 bmse001131 1 14 bmse001131 1 15 bmse001131 1 16 bmse001131 1 17 bmse001131 1 18 bmse001131 1 19 bmse001131 1 20 bmse001131 1 21 bmse001131 1 22 bmse001131 1 23 bmse001131 1 24 bmse001131 1 25 bmse001131 1 26 bmse001131 1 27 bmse001131 1 28 bmse001131 1 29 bmse001131 1 30 bmse001131 1 31 bmse001131 1 32 bmse001131 1 33 bmse001131 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 0.39 'relative height' bmse001131 1 2 0.48 'relative height' bmse001131 1 3 0.58 'relative height' bmse001131 1 4 0.73 'relative height' bmse001131 1 5 0.52 'relative height' bmse001131 1 6 0.95 'relative height' bmse001131 1 7 0.86 'relative height' bmse001131 1 8 0.71 'relative height' bmse001131 1 9 0.38 'relative height' bmse001131 1 10 0.35 'relative height' bmse001131 1 11 0.36 'relative height' bmse001131 1 12 1.49 'relative height' bmse001131 1 13 2.03 'relative height' bmse001131 1 14 0.39 'relative height' bmse001131 1 15 0.65 'relative height' bmse001131 1 16 1.31 'relative height' bmse001131 1 17 0.72 'relative height' bmse001131 1 18 10.01 'relative height' bmse001131 1 19 5.07 'relative height' bmse001131 1 20 0.71 'relative height' bmse001131 1 21 0.65 'relative height' bmse001131 1 22 0.94 'relative height' bmse001131 1 23 0.66 'relative height' bmse001131 1 24 0.86 'relative height' bmse001131 1 25 0.33 'relative height' bmse001131 1 26 0.36 'relative height' bmse001131 1 27 1.29 'relative height' bmse001131 1 28 0.93 'relative height' bmse001131 1 29 0.98 'relative height' bmse001131 1 30 0.83 'relative height' bmse001131 1 31 0.90 'relative height' bmse001131 1 32 0.39 'relative height' bmse001131 1 33 15.00 'relative height' bmse001131 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 6.6727 bmse001131 1 2 1 6.6498 bmse001131 1 3 1 6.6426 bmse001131 1 4 1 6.6394 bmse001131 1 5 1 6.6333 bmse001131 1 6 1 6.6177 bmse001131 1 7 1 6.3679 bmse001131 1 8 1 6.3380 bmse001131 1 9 1 6.2580 bmse001131 1 10 1 6.2423 bmse001131 1 11 1 6.2382 bmse001131 1 12 1 6.1587 bmse001131 1 13 1 6.1439 bmse001131 1 14 1 6.1119 bmse001131 1 15 1 2.0304 bmse001131 1 16 1 2.0181 bmse001131 1 17 1 2.0056 bmse001131 1 18 1 1.9706 bmse001131 1 19 1 1.7178 bmse001131 1 20 1 1.6246 bmse001131 1 21 1 1.6181 bmse001131 1 22 1 1.6127 bmse001131 1 23 1 1.6059 bmse001131 1 24 1 1.6005 bmse001131 1 25 1 1.5933 bmse001131 1 26 1 1.5880 bmse001131 1 27 1 1.4767 bmse001131 1 28 1 1.4713 bmse001131 1 29 1 1.4645 bmse001131 1 30 1 1.4595 bmse001131 1 31 1 1.4530 bmse001131 1 32 1 1.0410 bmse001131 1 33 1 1.0279 bmse001131 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 bmse001131 _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 bmse001131 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 bmse001131 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 3 2 bmse001131 3 3 bmse001131 3 4 bmse001131 3 5 bmse001131 3 6 bmse001131 3 7 bmse001131 3 8 bmse001131 3 9 bmse001131 3 10 bmse001131 3 11 bmse001131 3 12 bmse001131 3 13 bmse001131 3 14 bmse001131 3 15 bmse001131 3 16 bmse001131 3 17 bmse001131 3 18 bmse001131 3 19 bmse001131 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 3.49 'relative height' bmse001131 3 2 4.14 'relative height' bmse001131 3 3 3.36 'relative height' bmse001131 3 4 4.42 'relative height' bmse001131 3 5 2.38 'relative height' bmse001131 3 6 3.88 'relative height' bmse001131 3 7 3.63 'relative height' bmse001131 3 8 3.63 'relative height' bmse001131 3 9 4.13 'relative height' bmse001131 3 10 3.91 'relative height' bmse001131 3 11 3.08 'relative height' bmse001131 3 12 4.53 'relative height' bmse001131 3 13 5.13 'relative height' bmse001131 3 14 5.60 'relative height' bmse001131 3 15 7.51 'relative height' bmse001131 3 16 3.09 'relative height' bmse001131 3 17 3.14 'relative height' bmse001131 3 18 3.13 'relative height' bmse001131 3 19 7.37 'relative height' bmse001131 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 1 137.8952 bmse001131 3 2 1 137.7734 bmse001131 3 3 1 137.2279 bmse001131 3 4 1 136.4686 bmse001131 3 5 1 136.0129 bmse001131 3 6 1 132.4314 bmse001131 3 7 1 130.8463 bmse001131 3 8 1 129.9804 bmse001131 3 9 1 129.3812 bmse001131 3 10 1 126.6273 bmse001131 3 11 1 125.0193 bmse001131 3 12 1 39.6168 bmse001131 3 13 1 34.2685 bmse001131 3 14 1 33.1072 bmse001131 3 15 1 28.9765 bmse001131 3 16 1 21.7913 bmse001131 3 17 1 19.2539 bmse001131 3 18 1 12.8253 bmse001131 3 19 1 12.7717 bmse001131 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 8 137.8952 1 8 1 1 1 BMET001131 C38 bmse001131 3 12 1 4 39.6168 1 4 1 1 1 BMET001131 C29 bmse001131 3 13 1 2 34.2685 1 2 1 1 1 BMET001131 C40 bmse001131 3 14 1 10 33.1072 1 10 1 1 1 BMET001131 C24 bmse001131 3 15 1 14 28.9765 1 14 1 1 1 BMET001131 C10 bmse001131 3 17 1 6 19.2539 1 6 1 1 1 BMET001131 C16 bmse001131 3 9 1 12 129.3812 1 12 1 1 1 BMET001131 C35 bmse001131 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 bmse001131 _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 bmse001131 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 bmse001131 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 4 2 bmse001131 4 3 bmse001131 4 4 bmse001131 4 5 bmse001131 4 6 bmse001131 4 7 bmse001131 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 9.69 'relative height' bmse001131 4 2 10.07 'relative height' bmse001131 4 3 12.22 'relative height' bmse001131 4 4 10.25 'relative height' bmse001131 4 5 13.24 'relative height' bmse001131 4 6 10.27 'relative height' bmse001131 4 7 15.00 'relative height' bmse001131 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 1 137.7730 bmse001131 4 2 1 137.2304 bmse001131 4 3 1 132.4276 bmse001131 4 4 1 130.8465 bmse001131 4 5 1 129.9772 bmse001131 4 6 1 126.6301 bmse001131 4 7 1 125.0197 bmse001131 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 bmse001131 _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 bmse001131 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 bmse001131 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 5 2 bmse001131 5 3 bmse001131 5 4 bmse001131 5 5 bmse001131 5 6 bmse001131 5 7 bmse001131 5 8 bmse001131 5 9 bmse001131 5 10 bmse001131 5 11 bmse001131 5 12 bmse001131 5 13 bmse001131 5 14 bmse001131 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 6.66 'relative height' bmse001131 5 2 8.26 'relative height' bmse001131 5 3 6.28 'relative height' bmse001131 5 4 7.14 'relative height' bmse001131 5 5 6.79 'relative height' bmse001131 5 6 5.74 'relative height' bmse001131 5 7 7.52 'relative height' bmse001131 5 8 -9.01 'relative height' bmse001131 5 9 -7.94 'relative height' bmse001131 5 10 15.00 'relative height' bmse001131 5 11 7.84 'relative height' bmse001131 5 12 -7.33 'relative height' bmse001131 5 13 12.48 'relative height' bmse001131 5 14 6.08 'relative height' bmse001131 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 1 137.7723 bmse001131 5 2 1 137.2295 bmse001131 5 3 1 132.4292 bmse001131 5 4 1 130.8468 bmse001131 5 5 1 129.9791 bmse001131 5 6 1 126.6280 bmse001131 5 7 1 125.0205 bmse001131 5 8 1 39.6155 bmse001131 5 9 1 33.1060 bmse001131 5 10 1 28.9748 bmse001131 5 11 1 21.7913 bmse001131 5 12 1 19.2554 bmse001131 5 13 1 12.8284 bmse001131 5 14 1 12.7708 bmse001131 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 bmse001131 _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 bmse001131 6 2 H 1 'Full H' 12.99 ppm bmse001131 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 bmse001131 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001131 6 2 bmse001131 6 3 bmse001131 6 4 bmse001131 6 5 bmse001131 6 6 bmse001131 6 7 bmse001131 6 8 bmse001131 6 9 bmse001131 6 10 bmse001131 6 11 bmse001131 6 12 bmse001131 6 13 bmse001131 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 146743.53 'absolute height' bmse001131 6 2 88860.74 'absolute height' bmse001131 6 3 190665.69 'absolute height' bmse001131 6 4 157353.98 'absolute height' bmse001131 6 5 171917.20 'absolute height' bmse001131 6 6 165909.25 'absolute height' bmse001131 6 7 113873.58 'absolute height' bmse001131 6 8 348322.95 'absolute height' bmse001131 6 9 424146.45 'absolute height' bmse001131 6 10 1422031.08 'absolute height' bmse001131 6 11 574949.13 'absolute height' bmse001131 6 12 304913.96 'absolute height' bmse001131 6 13 918096.94 'absolute height' bmse001131 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 1 137.8285 bmse001131 6 1 2 6.1586 bmse001131 6 2 1 137.0987 bmse001131 6 2 2 6.3555 bmse001131 6 3 1 132.2496 bmse001131 6 3 2 6.2478 bmse001131 6 4 1 130.7491 bmse001131 6 4 2 6.1539 bmse001131 6 5 1 129.9389 bmse001131 6 5 2 6.6264 bmse001131 6 6 1 126.4878 bmse001131 6 6 2 6.1509 bmse001131 6 7 1 125.0774 bmse001131 6 7 2 6.6506 bmse001131 6 8 1 39.5810 bmse001131 6 8 2 1.4703 bmse001131 6 9 1 33.0042 bmse001131 6 9 2 2.0175 bmse001131 6 10 1 28.8136 bmse001131 6 10 2 1.0275 bmse001131 6 11 1 21.7799 bmse001131 6 11 2 1.7183 bmse001131 6 12 1 19.1605 bmse001131 6 12 2 1.6103 bmse001131 6 13 1 12.8060 bmse001131 6 13 2 1.9730 bmse001131 6 stop_ save_