######################### # 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 bmse001188 _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 bmse001188 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 bmse001188 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 1 2 bmse001188 1 3 bmse001188 1 4 bmse001188 1 5 bmse001188 1 6 bmse001188 1 7 bmse001188 1 8 bmse001188 1 9 bmse001188 1 10 bmse001188 1 11 bmse001188 1 12 bmse001188 1 13 bmse001188 1 14 bmse001188 1 15 bmse001188 1 16 bmse001188 1 17 bmse001188 1 18 bmse001188 1 19 bmse001188 1 20 bmse001188 1 21 bmse001188 1 22 bmse001188 1 23 bmse001188 1 24 bmse001188 1 25 bmse001188 1 26 bmse001188 1 27 bmse001188 1 28 bmse001188 1 29 bmse001188 1 30 bmse001188 1 31 bmse001188 1 32 bmse001188 1 33 bmse001188 1 34 bmse001188 1 35 bmse001188 1 36 bmse001188 1 37 bmse001188 1 38 bmse001188 1 39 bmse001188 1 40 bmse001188 1 41 bmse001188 1 42 bmse001188 1 43 bmse001188 1 44 bmse001188 1 45 bmse001188 1 46 bmse001188 1 47 bmse001188 1 48 bmse001188 1 49 bmse001188 1 50 bmse001188 1 51 bmse001188 1 52 bmse001188 1 53 bmse001188 1 54 bmse001188 1 55 bmse001188 1 56 bmse001188 1 57 bmse001188 1 58 bmse001188 1 59 bmse001188 1 60 bmse001188 1 61 bmse001188 1 62 bmse001188 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 7.86 'relative height' bmse001188 1 2 7.82 'relative height' bmse001188 1 3 6.42 'relative height' bmse001188 1 4 1.41 'relative height' bmse001188 1 5 3.17 'relative height' bmse001188 1 6 2.26 'relative height' bmse001188 1 7 4.04 'relative height' bmse001188 1 8 4.45 'relative height' bmse001188 1 9 1.98 'relative height' bmse001188 1 10 1.80 'relative height' bmse001188 1 11 2.84 'relative height' bmse001188 1 12 2.69 'relative height' bmse001188 1 13 10.08 'relative height' bmse001188 1 14 7.80 'relative height' bmse001188 1 15 0.53 'relative height' bmse001188 1 16 1.18 'relative height' bmse001188 1 17 0.64 'relative height' bmse001188 1 18 0.64 'relative height' bmse001188 1 19 1.98 'relative height' bmse001188 1 20 2.66 'relative height' bmse001188 1 21 1.26 'relative height' bmse001188 1 22 1.22 'relative height' bmse001188 1 23 2.85 'relative height' bmse001188 1 24 2.10 'relative height' bmse001188 1 25 0.69 'relative height' bmse001188 1 26 0.67 'relative height' bmse001188 1 27 1.29 'relative height' bmse001188 1 28 0.60 'relative height' bmse001188 1 29 0.85 'relative height' bmse001188 1 30 1.92 'relative height' bmse001188 1 31 1.63 'relative height' bmse001188 1 32 2.54 'relative height' bmse001188 1 33 2.52 'relative height' bmse001188 1 34 2.11 'relative height' bmse001188 1 35 0.99 'relative height' bmse001188 1 36 0.84 'relative height' bmse001188 1 37 1.85 'relative height' bmse001188 1 38 1.56 'relative height' bmse001188 1 39 2.43 'relative height' bmse001188 1 40 2.37 'relative height' bmse001188 1 41 2.21 'relative height' bmse001188 1 42 1.95 'relative height' bmse001188 1 43 0.99 'relative height' bmse001188 1 44 1.10 'relative height' bmse001188 1 45 2.10 'relative height' bmse001188 1 46 2.43 'relative height' bmse001188 1 47 3.21 'relative height' bmse001188 1 48 2.35 'relative height' bmse001188 1 49 1.91 'relative height' bmse001188 1 50 1.05 'relative height' bmse001188 1 51 1.09 'relative height' bmse001188 1 52 2.00 'relative height' bmse001188 1 53 2.30 'relative height' bmse001188 1 54 3.03 'relative height' bmse001188 1 55 2.18 'relative height' bmse001188 1 56 1.73 'relative height' bmse001188 1 57 0.88 'relative height' bmse001188 1 58 15.00 'relative height' bmse001188 1 59 4.86 'relative height' bmse001188 1 60 4.84 'relative height' bmse001188 1 61 4.83 'relative height' bmse001188 1 62 4.73 'relative height' bmse001188 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 9.3427 bmse001188 1 2 1 9.1510 bmse001188 1 3 1 7.1947 bmse001188 1 4 1 7.1890 bmse001188 1 5 1 7.1773 bmse001188 1 6 1 7.1728 bmse001188 1 7 1 6.9651 bmse001188 1 8 1 6.9607 bmse001188 1 9 1 6.8935 bmse001188 1 10 1 6.8891 bmse001188 1 11 1 6.8772 bmse001188 1 12 1 6.8728 bmse001188 1 13 1 6.8104 bmse001188 1 14 1 6.7942 bmse001188 1 15 1 6.0074 bmse001188 1 16 1 5.9940 bmse001188 1 17 1 5.9873 bmse001188 1 18 1 5.9806 bmse001188 1 19 1 5.9737 bmse001188 1 20 1 5.9598 bmse001188 1 21 1 5.9531 bmse001188 1 22 1 5.9463 bmse001188 1 23 1 5.9396 bmse001188 1 24 1 5.9257 bmse001188 1 25 1 5.9191 bmse001188 1 26 1 5.9120 bmse001188 1 27 1 5.9055 bmse001188 1 28 1 5.8920 bmse001188 1 29 1 5.0837 bmse001188 1 30 1 5.0806 bmse001188 1 31 1 5.0793 bmse001188 1 32 1 5.0763 bmse001188 1 33 1 5.0742 bmse001188 1 34 1 5.0700 bmse001188 1 35 1 5.0670 bmse001188 1 36 1 5.0496 bmse001188 1 37 1 5.0464 bmse001188 1 38 1 5.0449 bmse001188 1 39 1 5.0421 bmse001188 1 40 1 5.0402 bmse001188 1 41 1 5.0393 bmse001188 1 42 1 5.0360 bmse001188 1 43 1 5.0329 bmse001188 1 44 1 5.0160 bmse001188 1 45 1 5.0136 bmse001188 1 46 1 5.0114 bmse001188 1 47 1 5.0091 bmse001188 1 48 1 5.0069 bmse001188 1 49 1 5.0045 bmse001188 1 50 1 5.0021 bmse001188 1 51 1 4.9960 bmse001188 1 52 1 4.9936 bmse001188 1 53 1 4.9913 bmse001188 1 54 1 4.9891 bmse001188 1 55 1 4.9868 bmse001188 1 56 1 4.9844 bmse001188 1 57 1 4.9820 bmse001188 1 58 1 3.3522 bmse001188 1 59 1 3.3163 bmse001188 1 60 1 3.3029 bmse001188 1 61 1 3.2765 bmse001188 1 62 1 3.2630 bmse001188 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 bmse001188 _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 bmse001188 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 bmse001188 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 3 2 bmse001188 3 3 bmse001188 3 4 bmse001188 3 5 bmse001188 3 6 bmse001188 3 7 bmse001188 3 8 bmse001188 3 9 bmse001188 3 10 bmse001188 3 11 bmse001188 3 12 bmse001188 3 13 bmse001188 3 14 bmse001188 3 15 bmse001188 3 16 bmse001188 3 17 bmse001188 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 0.70 'relative height' bmse001188 3 2 0.68 'relative height' bmse001188 3 3 1.15 'relative height' bmse001188 3 4 1.06 'relative height' bmse001188 3 5 0.64 'relative height' bmse001188 3 6 0.82 'relative height' bmse001188 3 7 0.54 'relative height' bmse001188 3 8 0.66 'relative height' bmse001188 3 9 0.98 'relative height' bmse001188 3 10 0.52 'relative height' bmse001188 3 11 0.46 'relative height' bmse001188 3 12 0.68 'relative height' bmse001188 3 13 0.95 'relative height' bmse001188 3 14 1.37 'relative height' bmse001188 3 15 0.79 'relative height' bmse001188 3 16 0.95 'relative height' bmse001188 3 17 1.04 'relative height' bmse001188 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 1 153.5811 bmse001188 3 2 1 152.1776 bmse001188 3 3 1 138.2384 bmse001188 3 4 1 137.1150 bmse001188 3 5 1 130.2501 bmse001188 3 6 1 130.0056 bmse001188 3 7 1 129.8583 bmse001188 3 8 1 129.2012 bmse001188 3 9 1 127.6403 bmse001188 3 10 1 127.2736 bmse001188 3 11 1 125.0901 bmse001188 3 12 1 115.7171 bmse001188 3 13 1 115.1426 bmse001188 3 14 1 115.0954 bmse001188 3 15 1 114.2458 bmse001188 3 16 1 38.6491 bmse001188 3 17 1 33.7773 bmse001188 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 bmse001188 _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 bmse001188 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 bmse001188 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 4 2 bmse001188 4 3 bmse001188 4 4 bmse001188 4 5 bmse001188 4 6 bmse001188 4 7 bmse001188 4 8 bmse001188 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 9.78 'relative height' bmse001188 4 2 14.77 'relative height' bmse001188 4 3 13.66 'relative height' bmse001188 4 4 13.96 'relative height' bmse001188 4 5 15.00 'relative height' bmse001188 4 6 11.17 'relative height' bmse001188 4 7 14.20 'relative height' bmse001188 4 8 12.42 'relative height' bmse001188 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 1 138.2375 bmse001188 4 2 1 137.1134 bmse001188 4 3 1 130.2492 bmse001188 4 4 1 129.8576 bmse001188 4 5 1 127.6469 bmse001188 4 6 1 127.2715 bmse001188 4 7 1 115.7151 bmse001188 4 8 1 114.2433 bmse001188 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 bmse001188 _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 bmse001188 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 bmse001188 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 5 2 bmse001188 5 3 bmse001188 5 4 bmse001188 5 5 bmse001188 5 6 bmse001188 5 7 bmse001188 5 8 bmse001188 5 9 bmse001188 5 10 bmse001188 5 11 bmse001188 5 12 bmse001188 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 7.15 'relative height' bmse001188 5 2 8.51 'relative height' bmse001188 5 3 9.01 'relative height' bmse001188 5 4 8.36 'relative height' bmse001188 5 5 9.65 'relative height' bmse001188 5 6 7.08 'relative height' bmse001188 5 7 8.91 'relative height' bmse001188 5 8 -12.56 'relative height' bmse001188 5 9 -15.00 'relative height' bmse001188 5 10 7.89 'relative height' bmse001188 5 11 -12.08 'relative height' bmse001188 5 12 -10.28 'relative height' bmse001188 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 1 138.2553 bmse001188 5 2 1 137.1336 bmse001188 5 3 1 130.2692 bmse001188 5 4 1 129.8777 bmse001188 5 5 1 127.6673 bmse001188 5 6 1 127.2917 bmse001188 5 7 1 115.7359 bmse001188 5 8 1 115.1646 bmse001188 5 9 1 115.1146 bmse001188 5 10 1 114.2641 bmse001188 5 11 1 38.6726 bmse001188 5 12 1 33.7986 bmse001188 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 bmse001188 _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 bmse001188 6 2 H 1 'Full H' 12.99 ppm bmse001188 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 bmse001188 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001188 6 2 bmse001188 6 3 bmse001188 6 4 bmse001188 6 5 bmse001188 6 6 bmse001188 6 7 bmse001188 6 8 bmse001188 6 9 bmse001188 6 10 bmse001188 6 11 bmse001188 6 12 bmse001188 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 265617.26 'absolute height' bmse001188 6 2 307740.05 'absolute height' bmse001188 6 3 28079.60 'absolute height' bmse001188 6 4 28582.01 'absolute height' bmse001188 6 5 194232.81 'absolute height' bmse001188 6 6 182022.80 'absolute height' bmse001188 6 7 165712.07 'absolute height' bmse001188 6 8 132055.99 'absolute height' bmse001188 6 9 107568.92 'absolute height' bmse001188 6 10 116607.76 'absolute height' bmse001188 6 11 177011.48 'absolute height' bmse001188 6 12 124559.94 'absolute height' bmse001188 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 38.5990 bmse001188 6 1 2 3.2722 bmse001188 6 2 1 33.7630 bmse001188 6 2 2 3.3116 bmse001188 6 3 1 137.1519 bmse001188 6 3 2 5.9750 bmse001188 6 4 1 138.4532 bmse001188 6 4 2 5.9283 bmse001188 6 5 1 130.2182 bmse001188 6 5 2 7.2004 bmse001188 6 6 1 129.8240 bmse001188 6 6 2 6.9657 bmse001188 6 7 1 127.7213 bmse001188 6 7 2 7.1863 bmse001188 6 8 1 127.2613 bmse001188 6 8 2 6.8848 bmse001188 6 9 1 114.2017 bmse001188 6 9 2 6.7968 bmse001188 6 10 1 115.7850 bmse001188 6 10 2 6.7968 bmse001188 6 11 1 115.2083 bmse001188 6 11 2 5.0089 bmse001188 6 12 1 115.1385 bmse001188 6 12 2 5.0797 bmse001188 6 stop_ save_