######################### # 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 bmse001126 _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 bmse001126 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 bmse001126 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 1 2 bmse001126 1 3 bmse001126 1 4 bmse001126 1 5 bmse001126 1 6 bmse001126 1 7 bmse001126 1 8 bmse001126 1 9 bmse001126 1 10 bmse001126 1 11 bmse001126 1 12 bmse001126 1 13 bmse001126 1 14 bmse001126 1 15 bmse001126 1 16 bmse001126 1 17 bmse001126 1 18 bmse001126 1 19 bmse001126 1 20 bmse001126 1 21 bmse001126 1 22 bmse001126 1 23 bmse001126 1 24 bmse001126 1 25 bmse001126 1 26 bmse001126 1 27 bmse001126 1 28 bmse001126 1 29 bmse001126 1 30 bmse001126 1 31 bmse001126 1 32 bmse001126 1 33 bmse001126 1 34 bmse001126 1 35 bmse001126 1 36 bmse001126 1 37 bmse001126 1 38 bmse001126 1 39 bmse001126 1 40 bmse001126 1 41 bmse001126 1 42 bmse001126 1 43 bmse001126 1 44 bmse001126 1 45 bmse001126 1 46 bmse001126 1 47 bmse001126 1 48 bmse001126 1 49 bmse001126 1 50 bmse001126 1 51 bmse001126 1 52 bmse001126 1 53 bmse001126 1 54 bmse001126 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 0.99 'relative height' bmse001126 1 2 1.13 'relative height' bmse001126 1 3 1.58 'relative height' bmse001126 1 4 1.49 'relative height' bmse001126 1 5 1.47 'relative height' bmse001126 1 6 2.27 'relative height' bmse001126 1 7 2.55 'relative height' bmse001126 1 8 2.86 'relative height' bmse001126 1 9 3.07 'relative height' bmse001126 1 10 2.74 'relative height' bmse001126 1 11 0.25 'relative height' bmse001126 1 12 1.79 'relative height' bmse001126 1 13 1.79 'relative height' bmse001126 1 14 0.51 'relative height' bmse001126 1 15 0.51 'relative height' bmse001126 1 16 0.72 'relative height' bmse001126 1 17 0.75 'relative height' bmse001126 1 18 0.36 'relative height' bmse001126 1 19 0.67 'relative height' bmse001126 1 20 0.51 'relative height' bmse001126 1 21 0.37 'relative height' bmse001126 1 22 0.28 'relative height' bmse001126 1 23 0.24 'relative height' bmse001126 1 24 0.49 'relative height' bmse001126 1 25 0.52 'relative height' bmse001126 1 26 0.28 'relative height' bmse001126 1 27 0.43 'relative height' bmse001126 1 28 0.65 'relative height' bmse001126 1 29 0.49 'relative height' bmse001126 1 30 0.49 'relative height' bmse001126 1 31 0.64 'relative height' bmse001126 1 32 0.44 'relative height' bmse001126 1 33 15.00 'relative height' bmse001126 1 34 0.20 'relative height' bmse001126 1 35 0.71 'relative height' bmse001126 1 36 0.78 'relative height' bmse001126 1 37 0.93 'relative height' bmse001126 1 38 0.83 'relative height' bmse001126 1 39 0.74 'relative height' bmse001126 1 40 0.83 'relative height' bmse001126 1 41 0.78 'relative height' bmse001126 1 42 0.70 'relative height' bmse001126 1 43 0.27 'relative height' bmse001126 1 44 0.29 'relative height' bmse001126 1 45 0.80 'relative height' bmse001126 1 46 0.94 'relative height' bmse001126 1 47 0.96 'relative height' bmse001126 1 48 0.83 'relative height' bmse001126 1 49 0.33 'relative height' bmse001126 1 50 0.27 'relative height' bmse001126 1 51 1.51 'relative height' bmse001126 1 52 2.04 'relative height' bmse001126 1 53 1.46 'relative height' bmse001126 1 54 0.70 'relative height' bmse001126 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 8.6799 bmse001126 1 2 1 8.6640 bmse001126 1 3 1 8.6536 bmse001126 1 4 1 8.4040 bmse001126 1 5 1 8.3958 bmse001126 1 6 1 8.3716 bmse001126 1 7 1 7.1881 bmse001126 1 8 1 7.1708 bmse001126 1 9 1 6.9066 bmse001126 1 10 1 6.8894 bmse001126 1 11 1 6.8838 bmse001126 1 12 1 6.0331 bmse001126 1 13 1 6.0285 bmse001126 1 14 1 4.4856 bmse001126 1 15 1 4.4809 bmse001126 1 16 1 4.4749 bmse001126 1 17 1 4.4702 bmse001126 1 18 1 4.4427 bmse001126 1 19 1 4.4267 bmse001126 1 20 1 4.4158 bmse001126 1 21 1 4.4107 bmse001126 1 22 1 4.3997 bmse001126 1 23 1 4.0548 bmse001126 1 24 1 4.0420 bmse001126 1 25 1 4.0307 bmse001126 1 26 1 4.0177 bmse001126 1 27 1 3.9254 bmse001126 1 28 1 3.9194 bmse001126 1 29 1 3.9136 bmse001126 1 30 1 3.9093 bmse001126 1 31 1 3.9035 bmse001126 1 32 1 3.8974 bmse001126 1 33 1 3.7384 bmse001126 1 34 1 3.7147 bmse001126 1 35 1 3.6585 bmse001126 1 36 1 3.6543 bmse001126 1 37 1 3.6339 bmse001126 1 38 1 3.6299 bmse001126 1 39 1 3.3851 bmse001126 1 40 1 3.3776 bmse001126 1 41 1 3.3603 bmse001126 1 42 1 3.3530 bmse001126 1 43 1 3.0234 bmse001126 1 44 1 3.0087 bmse001126 1 45 1 2.9957 bmse001126 1 46 1 2.9804 bmse001126 1 47 1 2.9770 bmse001126 1 48 1 2.9620 bmse001126 1 49 1 2.9487 bmse001126 1 50 1 2.9345 bmse001126 1 51 1 2.5116 bmse001126 1 52 1 2.5081 bmse001126 1 53 1 2.5047 bmse001126 1 54 1 2.0895 bmse001126 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 bmse001126 _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 bmse001126 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 bmse001126 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 3 2 bmse001126 3 3 bmse001126 3 4 bmse001126 3 5 bmse001126 3 6 bmse001126 3 7 bmse001126 3 8 bmse001126 3 9 bmse001126 3 10 bmse001126 3 11 bmse001126 3 12 bmse001126 3 13 bmse001126 3 14 bmse001126 3 15 bmse001126 3 16 bmse001126 3 17 bmse001126 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 0.23 'relative height' bmse001126 3 2 0.17 'relative height' bmse001126 3 3 0.07 'relative height' bmse001126 3 4 0.05 'relative height' bmse001126 3 5 0.40 'relative height' bmse001126 3 6 0.15 'relative height' bmse001126 3 7 0.14 'relative height' bmse001126 3 8 0.39 'relative height' bmse001126 3 9 0.18 'relative height' bmse001126 3 10 0.19 'relative height' bmse001126 3 11 0.16 'relative height' bmse001126 3 12 0.11 'relative height' bmse001126 3 13 0.42 'relative height' bmse001126 3 14 0.17 'relative height' bmse001126 3 15 0.17 'relative height' bmse001126 3 16 0.12 'relative height' bmse001126 3 17 0.03 'relative height' bmse001126 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 1 168.2832 bmse001126 3 2 1 158.2729 bmse001126 3 3 1 148.1665 bmse001126 3 4 1 138.8436 bmse001126 3 5 1 130.3974 bmse001126 3 6 1 126.6593 bmse001126 3 7 1 119.3280 bmse001126 3 8 1 113.7545 bmse001126 3 9 1 89.4424 bmse001126 3 10 1 82.4565 bmse001126 3 11 1 73.3266 bmse001126 3 12 1 59.9446 bmse001126 3 13 1 54.9445 bmse001126 3 14 1 53.5747 bmse001126 3 15 1 50.2058 bmse001126 3 16 1 35.8491 bmse001126 3 17 1 30.6064 bmse001126 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 bmse001126 _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 bmse001126 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 bmse001126 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 4 2 bmse001126 4 3 bmse001126 4 4 bmse001126 4 5 bmse001126 4 6 bmse001126 4 7 bmse001126 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' bmse001126 4 2 13.92 'relative height' bmse001126 4 3 6.45 'relative height' bmse001126 4 4 6.84 'relative height' bmse001126 4 5 6.49 'relative height' bmse001126 4 6 7.00 'relative height' bmse001126 4 7 6.62 'relative height' bmse001126 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 1 130.2904 bmse001126 4 2 1 113.6456 bmse001126 4 3 1 89.3331 bmse001126 4 4 1 82.3488 bmse001126 4 5 1 73.2172 bmse001126 4 6 1 53.4660 bmse001126 4 7 1 50.0973 bmse001126 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 bmse001126 _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 bmse001126 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 bmse001126 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 5 2 bmse001126 5 3 bmse001126 5 4 bmse001126 5 5 bmse001126 5 6 bmse001126 5 7 bmse001126 5 8 bmse001126 5 9 bmse001126 5 10 bmse001126 5 11 bmse001126 5 12 bmse001126 5 13 bmse001126 5 14 bmse001126 5 15 bmse001126 5 16 bmse001126 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 0.49 'relative height' bmse001126 5 2 9.58 'relative height' bmse001126 5 3 9.02 'relative height' bmse001126 5 4 4.21 'relative height' bmse001126 5 5 4.63 'relative height' bmse001126 5 6 4.25 'relative height' bmse001126 5 7 -3.08 'relative height' bmse001126 5 8 15.00 'relative height' bmse001126 5 9 4.60 'relative height' bmse001126 5 10 4.34 'relative height' bmse001126 5 11 0.48 'relative height' bmse001126 5 12 0.96 'relative height' bmse001126 5 13 1.51 'relative height' bmse001126 5 14 0.97 'relative height' bmse001126 5 15 0.51 'relative height' bmse001126 5 16 -3.40 'relative height' bmse001126 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 1 138.8435 bmse001126 5 2 1 130.3957 bmse001126 5 3 1 113.7509 bmse001126 5 4 1 89.4386 bmse001126 5 5 1 82.4544 bmse001126 5 6 1 73.3228 bmse001126 5 7 1 59.9413 bmse001126 5 8 1 54.9446 bmse001126 5 9 1 53.5717 bmse001126 5 10 1 50.2031 bmse001126 5 11 1 39.9456 bmse001126 5 12 1 39.7774 bmse001126 5 13 1 39.6093 bmse001126 5 14 1 39.4414 bmse001126 5 15 1 39.2758 bmse001126 5 16 1 35.8463 bmse001126 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 bmse001126 _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 bmse001126 6 2 H 1 'Full H' 12.99 ppm bmse001126 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 bmse001126 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001126 6 2 bmse001126 6 3 bmse001126 6 4 bmse001126 6 5 bmse001126 6 6 bmse001126 6 7 bmse001126 6 8 bmse001126 6 9 bmse001126 6 10 bmse001126 6 11 bmse001126 6 12 bmse001126 6 13 bmse001126 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 11545.34 'absolute height' bmse001126 6 2 7112.62 'absolute height' bmse001126 6 3 152626.03 'absolute height' bmse001126 6 4 168925.99 'absolute height' bmse001126 6 5 94385.20 'absolute height' bmse001126 6 6 78073.99 'absolute height' bmse001126 6 7 72490.76 'absolute height' bmse001126 6 8 58862.04 'absolute height' bmse001126 6 9 58376.25 'absolute height' bmse001126 6 10 286143.91 'absolute height' bmse001126 6 11 70015.57 'absolute height' bmse001126 6 12 66925.42 'absolute height' bmse001126 6 13 85553.38 'absolute height' bmse001126 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 1 139.1288 bmse001126 6 1 2 8.6461 bmse001126 6 2 1 148.3014 bmse001126 6 2 2 8.3634 bmse001126 6 3 1 130.2957 bmse001126 6 3 2 7.1739 bmse001126 6 4 1 113.7887 bmse001126 6 4 2 6.8970 bmse001126 6 5 1 89.3544 bmse001126 6 5 2 6.0285 bmse001126 6 6 1 82.5063 bmse001126 6 6 2 3.9073 bmse001126 6 7 1 73.4658 bmse001126 6 7 2 4.4749 bmse001126 6 8 1 59.9866 bmse001126 6 8 2 3.3634 bmse001126 6 9 1 59.9482 bmse001126 6 9 2 3.6471 bmse001126 6 10 1 54.9270 bmse001126 6 10 2 3.7332 bmse001126 6 11 1 53.6621 bmse001126 6 11 2 4.0328 bmse001126 6 12 1 50.1741 bmse001126 6 12 2 4.4218 bmse001126 6 13 1 35.9990 bmse001126 6 13 2 2.9779 bmse001126 6 stop_ save_