######################### # 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 bmse001113 _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 bmse001113 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 bmse001113 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 1 2 bmse001113 1 3 bmse001113 1 4 bmse001113 1 5 bmse001113 1 6 bmse001113 1 7 bmse001113 1 8 bmse001113 1 9 bmse001113 1 10 bmse001113 1 11 bmse001113 1 12 bmse001113 1 13 bmse001113 1 14 bmse001113 1 15 bmse001113 1 16 bmse001113 1 17 bmse001113 1 18 bmse001113 1 19 bmse001113 1 20 bmse001113 1 21 bmse001113 1 22 bmse001113 1 23 bmse001113 1 24 bmse001113 1 25 bmse001113 1 26 bmse001113 1 27 bmse001113 1 28 bmse001113 1 29 bmse001113 1 30 bmse001113 1 31 bmse001113 1 32 bmse001113 1 33 bmse001113 1 34 bmse001113 1 35 bmse001113 1 36 bmse001113 1 37 bmse001113 1 38 bmse001113 1 39 bmse001113 1 40 bmse001113 1 41 bmse001113 1 42 bmse001113 1 43 bmse001113 1 44 bmse001113 1 45 bmse001113 1 46 bmse001113 1 47 bmse001113 1 48 bmse001113 1 49 bmse001113 1 50 bmse001113 1 51 bmse001113 1 52 bmse001113 1 53 bmse001113 1 54 bmse001113 1 55 bmse001113 1 56 bmse001113 1 57 bmse001113 1 58 bmse001113 1 59 bmse001113 1 60 bmse001113 1 61 bmse001113 1 62 bmse001113 1 63 bmse001113 1 64 bmse001113 1 65 bmse001113 1 66 bmse001113 1 67 bmse001113 1 68 bmse001113 1 69 bmse001113 1 70 bmse001113 1 71 bmse001113 1 72 bmse001113 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 1.33 'relative height' bmse001113 1 2 1.14 'relative height' bmse001113 1 3 1.96 'relative height' bmse001113 1 4 1.18 'relative height' bmse001113 1 5 1.76 'relative height' bmse001113 1 6 2.03 'relative height' bmse001113 1 7 1.14 'relative height' bmse001113 1 8 1.23 'relative height' bmse001113 1 9 1.45 'relative height' bmse001113 1 10 1.62 'relative height' bmse001113 1 11 2.50 'relative height' bmse001113 1 12 2.16 'relative height' bmse001113 1 13 0.71 'relative height' bmse001113 1 14 0.84 'relative height' bmse001113 1 15 2.84 'relative height' bmse001113 1 16 2.92 'relative height' bmse001113 1 17 3.11 'relative height' bmse001113 1 18 3.31 'relative height' bmse001113 1 19 0.73 'relative height' bmse001113 1 20 0.82 'relative height' bmse001113 1 21 1.13 'relative height' bmse001113 1 22 1.22 'relative height' bmse001113 1 23 0.89 'relative height' bmse001113 1 24 0.90 'relative height' bmse001113 1 25 1.85 'relative height' bmse001113 1 26 1.66 'relative height' bmse001113 1 27 2.41 'relative height' bmse001113 1 28 1.98 'relative height' bmse001113 1 29 2.61 'relative height' bmse001113 1 30 2.43 'relative height' bmse001113 1 31 2.08 'relative height' bmse001113 1 32 2.02 'relative height' bmse001113 1 33 3.20 'relative height' bmse001113 1 34 4.79 'relative height' bmse001113 1 35 3.86 'relative height' bmse001113 1 36 2.49 'relative height' bmse001113 1 37 2.14 'relative height' bmse001113 1 38 2.06 'relative height' bmse001113 1 39 1.90 'relative height' bmse001113 1 40 1.91 'relative height' bmse001113 1 41 1.42 'relative height' bmse001113 1 42 1.57 'relative height' bmse001113 1 43 2.13 'relative height' bmse001113 1 44 2.53 'relative height' bmse001113 1 45 2.39 'relative height' bmse001113 1 46 2.41 'relative height' bmse001113 1 47 5.03 'relative height' bmse001113 1 48 3.75 'relative height' bmse001113 1 49 4.02 'relative height' bmse001113 1 50 2.80 'relative height' bmse001113 1 51 1.05 'relative height' bmse001113 1 52 1.05 'relative height' bmse001113 1 53 1.36 'relative height' bmse001113 1 54 1.88 'relative height' bmse001113 1 55 1.64 'relative height' bmse001113 1 56 11.31 'relative height' bmse001113 1 57 2.13 'relative height' bmse001113 1 58 2.03 'relative height' bmse001113 1 59 2.64 'relative height' bmse001113 1 60 3.28 'relative height' bmse001113 1 61 14.28 'relative height' bmse001113 1 62 15.00 'relative height' bmse001113 1 63 4.43 'relative height' bmse001113 1 64 4.39 'relative height' bmse001113 1 65 14.73 'relative height' bmse001113 1 66 10.69 'relative height' bmse001113 1 67 6.20 'relative height' bmse001113 1 68 6.87 'relative height' bmse001113 1 69 13.70 'relative height' bmse001113 1 70 2.67 'relative height' bmse001113 1 71 2.77 'relative height' bmse001113 1 72 2.21 'relative height' bmse001113 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 7.2849 bmse001113 1 2 1 5.1596 bmse001113 1 3 1 5.1527 bmse001113 1 4 1 5.1458 bmse001113 1 5 1 3.5595 bmse001113 1 6 1 3.5375 bmse001113 1 7 1 3.2573 bmse001113 1 8 1 3.2474 bmse001113 1 9 1 3.2349 bmse001113 1 10 1 3.2249 bmse001113 1 11 1 3.2191 bmse001113 1 12 1 3.1971 bmse001113 1 13 1 1.9730 bmse001113 1 14 1 1.9637 bmse001113 1 15 1 1.9395 bmse001113 1 16 1 1.9334 bmse001113 1 17 1 1.9220 bmse001113 1 18 1 1.9152 bmse001113 1 19 1 1.8252 bmse001113 1 20 1 1.8158 bmse001113 1 21 1 1.7978 bmse001113 1 22 1 1.7883 bmse001113 1 23 1 1.7700 bmse001113 1 24 1 1.7608 bmse001113 1 25 1 1.6860 bmse001113 1 26 1 1.6792 bmse001113 1 27 1 1.6582 bmse001113 1 28 1 1.6458 bmse001113 1 29 1 1.6362 bmse001113 1 30 1 1.6285 bmse001113 1 31 1 1.6105 bmse001113 1 32 1 1.6062 bmse001113 1 33 1 1.5818 bmse001113 1 34 1 1.5558 bmse001113 1 35 1 1.5384 bmse001113 1 36 1 1.5208 bmse001113 1 37 1 1.5057 bmse001113 1 38 1 1.4991 bmse001113 1 39 1 1.4790 bmse001113 1 40 1 1.4729 bmse001113 1 41 1 1.4563 bmse001113 1 42 1 1.4476 bmse001113 1 43 1 1.4336 bmse001113 1 44 1 1.4262 bmse001113 1 45 1 1.4203 bmse001113 1 46 1 1.4163 bmse001113 1 47 1 1.3911 bmse001113 1 48 1 1.3816 bmse001113 1 49 1 1.3755 bmse001113 1 50 1 1.3565 bmse001113 1 51 1 1.2892 bmse001113 1 52 1 1.2820 bmse001113 1 53 1 1.2599 bmse001113 1 54 1 1.2325 bmse001113 1 55 1 1.2039 bmse001113 1 56 1 1.1176 bmse001113 1 57 1 1.0893 bmse001113 1 58 1 1.0534 bmse001113 1 59 1 1.0401 bmse001113 1 60 1 1.0295 bmse001113 1 61 1 1.0135 bmse001113 1 62 1 1.0036 bmse001113 1 63 1 0.9867 bmse001113 1 64 1 0.9754 bmse001113 1 65 1 0.9639 bmse001113 1 66 1 0.9478 bmse001113 1 67 1 0.8299 bmse001113 1 68 1 0.8185 bmse001113 1 69 1 0.8078 bmse001113 1 70 1 0.7807 bmse001113 1 71 1 0.7596 bmse001113 1 72 1 0.7364 bmse001113 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 bmse001113 _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' 236.77 ppm bmse001113 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 bmse001113 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 3 2 bmse001113 3 3 bmse001113 3 4 bmse001113 3 5 bmse001113 3 6 bmse001113 3 7 bmse001113 3 8 bmse001113 3 9 bmse001113 3 10 bmse001113 3 11 bmse001113 3 12 bmse001113 3 13 bmse001113 3 14 bmse001113 3 15 bmse001113 3 16 bmse001113 3 17 bmse001113 3 18 bmse001113 3 19 bmse001113 3 20 bmse001113 3 21 bmse001113 3 22 bmse001113 3 23 bmse001113 3 24 bmse001113 3 25 bmse001113 3 26 bmse001113 3 27 bmse001113 3 28 bmse001113 3 29 bmse001113 3 30 bmse001113 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 1.77 'relative height' bmse001113 3 2 2.29 'relative height' bmse001113 3 3 3.14 'relative height' bmse001113 3 4 1.82 'relative height' bmse001113 3 5 2.14 'relative height' bmse001113 3 6 3.18 'relative height' bmse001113 3 7 2.97 'relative height' bmse001113 3 8 2.57 'relative height' bmse001113 3 9 2.16 'relative height' bmse001113 3 10 2.61 'relative height' bmse001113 3 11 3.42 'relative height' bmse001113 3 12 2.38 'relative height' bmse001113 3 13 2.95 'relative height' bmse001113 3 14 3.01 'relative height' bmse001113 3 15 2.74 'relative height' bmse001113 3 16 1.95 'relative height' bmse001113 3 17 2.40 'relative height' bmse001113 3 18 1.95 'relative height' bmse001113 3 19 2.23 'relative height' bmse001113 3 20 1.99 'relative height' bmse001113 3 21 2.10 'relative height' bmse001113 3 22 1.98 'relative height' bmse001113 3 23 2.85 'relative height' bmse001113 3 24 2.77 'relative height' bmse001113 3 25 2.18 'relative height' bmse001113 3 26 1.93 'relative height' bmse001113 3 27 2.09 'relative height' bmse001113 3 28 2.65 'relative height' bmse001113 3 29 3.44 'relative height' bmse001113 3 30 3.56 'relative height' bmse001113 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 1 138.6967 bmse001113 3 2 1 125.0308 bmse001113 3 3 1 79.0273 bmse001113 3 4 1 69.9468 bmse001113 3 5 1 55.1379 bmse001113 3 6 1 54.0016 bmse001113 3 7 1 47.6353 bmse001113 3 8 1 42.0274 bmse001113 3 9 1 39.9891 bmse001113 3 10 1 39.4191 bmse001113 3 11 1 39.3464 bmse001113 3 12 1 38.7812 bmse001113 3 13 1 38.7687 bmse001113 3 14 1 37.9950 bmse001113 3 15 1 36.8604 bmse001113 3 16 1 35.1860 bmse001113 3 17 1 32.7995 bmse001113 3 18 1 30.6179 bmse001113 3 19 1 28.1248 bmse001113 3 20 1 27.2324 bmse001113 3 21 1 25.9854 bmse001113 3 22 1 23.3776 bmse001113 3 23 1 23.3245 bmse001113 3 24 1 23.2808 bmse001113 3 25 1 21.3614 bmse001113 3 26 1 18.3220 bmse001113 3 27 1 17.3751 bmse001113 3 28 1 16.7638 bmse001113 3 29 1 15.7155 bmse001113 3 30 1 15.6433 bmse001113 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 9 138.6967 1 7 1 1 1 BMET001113 C21 bmse001113 3 14 1 12 37.9950 1 10 1 1 1 BMET001113 C30 bmse001113 3 15 1 5 36.8604 1 3 1 1 1 BMET001113 C27 bmse001113 3 2 1 19 125.0308 1 17 1 1 1 BMET001113 C8 bmse001113 3 25 1 22 21.3614 1 20 1 1 1 BMET001113 C5 bmse001113 3 28 1 18 16.7638 1 16 1 1 1 BMET001113 C7 bmse001113 3 3 1 21 79.0273 1 19 1 1 1 BMET001113 C24 bmse001113 3 5 1 7 55.1379 1 5 1 1 1 BMET001113 C22 bmse001113 3 6 1 10 54.0016 1 8 1 1 1 BMET001113 C25 bmse001113 3 7 1 4 47.6353 1 2 1 1 1 BMET001113 C23 bmse001113 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 bmse001113 _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 bmse001113 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 bmse001113 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 4 2 bmse001113 4 3 bmse001113 4 4 bmse001113 4 5 bmse001113 4 6 bmse001113 4 7 bmse001113 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' bmse001113 4 2 12.88 'relative height' bmse001113 4 3 12.44 'relative height' bmse001113 4 4 14.84 'relative height' bmse001113 4 5 8.39 'relative height' bmse001113 4 6 9.39 'relative height' bmse001113 4 7 9.91 'relative height' bmse001113 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 1 125.0282 bmse001113 4 2 1 79.0250 bmse001113 4 3 1 55.1404 bmse001113 4 4 1 53.9992 bmse001113 4 5 1 47.6342 bmse001113 4 6 1 39.4225 bmse001113 4 7 1 39.3451 bmse001113 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 bmse001113 _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 bmse001113 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 bmse001113 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 5 2 bmse001113 5 3 bmse001113 5 4 bmse001113 5 5 bmse001113 5 6 bmse001113 5 7 bmse001113 5 8 bmse001113 5 9 bmse001113 5 10 bmse001113 5 11 bmse001113 5 12 bmse001113 5 13 bmse001113 5 14 bmse001113 5 15 bmse001113 5 16 bmse001113 5 17 bmse001113 5 18 bmse001113 5 19 bmse001113 5 20 bmse001113 5 21 bmse001113 5 22 bmse001113 5 23 bmse001113 5 24 bmse001113 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 1 658.20 'relative height' bmse001113 5 2 529.50 'relative height' bmse001113 5 3 -736.81 'relative height' bmse001113 5 4 482.61 'relative height' bmse001113 5 5 609.43 'relative height' bmse001113 5 6 458.64 'relative height' bmse001113 5 7 353.37 'relative height' bmse001113 5 8 521.26 'relative height' bmse001113 5 9 -769.49 'relative height' bmse001113 5 10 -556.17 'relative height' bmse001113 5 11 -505.32 'relative height' bmse001113 5 12 -427.48 'relative height' bmse001113 5 13 697.61 'relative height' bmse001113 5 14 -708.05 'relative height' bmse001113 5 15 -498.85 'relative height' bmse001113 5 16 -632.34 'relative height' bmse001113 5 17 994.33 'relative height' bmse001113 5 18 -619.50 'relative height' bmse001113 5 19 692.94 'relative height' bmse001113 5 20 -620.47 'relative height' bmse001113 5 21 856.98 'relative height' bmse001113 5 22 587.48 'relative height' bmse001113 5 23 1036.98 'relative height' bmse001113 5 24 1071.19 'relative height' bmse001113 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 1 125.0290 bmse001113 5 2 1 79.0255 bmse001113 5 3 1 69.9474 bmse001113 5 4 1 55.1403 bmse001113 5 5 1 53.9993 bmse001113 5 6 1 47.6335 bmse001113 5 7 1 39.4205 bmse001113 5 8 1 39.3443 bmse001113 5 9 1 38.7657 bmse001113 5 10 1 35.1874 bmse001113 5 11 1 32.7983 bmse001113 5 12 1 30.6181 bmse001113 5 13 1 28.1268 bmse001113 5 14 1 27.2316 bmse001113 5 15 1 25.9862 bmse001113 5 16 1 23.3794 bmse001113 5 17 1 23.3226 bmse001113 5 18 1 23.2792 bmse001113 5 19 1 21.3633 bmse001113 5 20 1 18.3213 bmse001113 5 21 1 17.3748 bmse001113 5 22 1 16.7652 bmse001113 5 23 1 15.7132 bmse001113 5 24 1 15.6411 bmse001113 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 bmse001113 _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 bmse001113 6 2 H 1 'Full H' 12.99 ppm bmse001113 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 bmse001113 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001113 6 2 bmse001113 6 3 bmse001113 6 4 bmse001113 6 5 bmse001113 6 6 bmse001113 6 7 bmse001113 6 8 bmse001113 6 9 bmse001113 6 10 bmse001113 6 11 bmse001113 6 12 bmse001113 6 13 bmse001113 6 14 bmse001113 6 15 bmse001113 6 16 bmse001113 6 17 bmse001113 6 18 bmse001113 6 19 bmse001113 6 20 bmse001113 6 21 bmse001113 6 22 bmse001113 6 23 bmse001113 6 24 bmse001113 6 25 bmse001113 6 26 bmse001113 6 27 bmse001113 6 28 bmse001113 6 29 bmse001113 6 30 bmse001113 6 31 bmse001113 6 32 bmse001113 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 14102.20 'absolute height' bmse001113 6 2 42774.67 'absolute height' bmse001113 6 3 45058.36 'absolute height' bmse001113 6 4 48985.50 'absolute height' bmse001113 6 5 50983.45 'absolute height' bmse001113 6 6 53551.86 'absolute height' bmse001113 6 7 56905.98 'absolute height' bmse001113 6 8 60250.23 'absolute height' bmse001113 6 9 60309.23 'absolute height' bmse001113 6 10 67459.81 'absolute height' bmse001113 6 11 67912.43 'absolute height' bmse001113 6 12 72489.27 'absolute height' bmse001113 6 13 74335.75 'absolute height' bmse001113 6 14 77331.83 'absolute height' bmse001113 6 15 80123.38 'absolute height' bmse001113 6 16 81280.02 'absolute height' bmse001113 6 17 88120.14 'absolute height' bmse001113 6 18 92325.00 'absolute height' bmse001113 6 19 107674.53 'absolute height' bmse001113 6 20 108306.40 'absolute height' bmse001113 6 21 108394.73 'absolute height' bmse001113 6 22 112118.59 'absolute height' bmse001113 6 23 114930.29 'absolute height' bmse001113 6 24 121596.74 'absolute height' bmse001113 6 25 166807.47 'absolute height' bmse001113 6 26 236137.27 'absolute height' bmse001113 6 27 243597.81 'absolute height' bmse001113 6 28 251991.94 'absolute height' bmse001113 6 29 261366.58 'absolute height' bmse001113 6 30 270353.58 'absolute height' bmse001113 6 31 287330.52 'absolute height' bmse001113 6 32 298604.57 'absolute height' bmse001113 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 15.6199 bmse001113 6 1 2 1.0432 bmse001113 6 2 1 25.9732 bmse001113 6 2 2 1.7856 bmse001113 6 3 1 18.2082 bmse001113 6 3 2 1.4079 bmse001113 6 4 1 30.6645 bmse001113 6 4 2 1.2385 bmse001113 6 5 1 25.9732 bmse001113 6 5 2 1.0301 bmse001113 6 6 1 39.2382 bmse001113 6 6 2 0.8999 bmse001113 6 7 1 35.1940 bmse001113 6 7 2 1.3948 bmse001113 6 8 1 32.7675 bmse001113 6 8 2 1.5511 bmse001113 6 9 1 23.2231 bmse001113 6 9 2 1.1995 bmse001113 6 10 1 38.5912 bmse001113 6 10 2 1.0171 bmse001113 6 11 1 30.6645 bmse001113 6 11 2 1.4860 bmse001113 6 12 1 39.2382 bmse001113 6 12 2 1.3948 bmse001113 6 13 1 38.5912 bmse001113 6 13 2 1.6553 bmse001113 6 14 1 18.3700 bmse001113 6 14 2 1.5511 bmse001113 6 15 1 32.7675 bmse001113 6 15 2 1.3558 bmse001113 6 16 1 55.0916 bmse001113 6 16 2 0.7436 bmse001113 6 17 1 35.1940 bmse001113 6 17 2 1.5642 bmse001113 6 18 1 47.4885 bmse001113 6 18 2 1.5381 bmse001113 6 19 1 79.0334 bmse001113 6 19 2 3.2314 bmse001113 6 20 1 53.9592 bmse001113 6 20 2 1.3818 bmse001113 6 21 1 69.8126 bmse001113 6 21 2 3.5440 bmse001113 6 22 1 69.8126 bmse001113 6 22 2 3.1923 bmse001113 6 23 1 124.9759 bmse001113 6 23 2 5.1460 bmse001113 6 24 1 27.2673 bmse001113 6 24 2 1.6293 bmse001113 6 25 1 23.3849 bmse001113 6 25 2 1.9158 bmse001113 6 26 1 21.2819 bmse001113 6 26 2 0.9520 bmse001113 6 27 1 17.3994 bmse001113 6 27 2 0.8217 bmse001113 6 28 1 23.2231 bmse001113 6 28 2 1.1083 bmse001113 6 29 1 15.6199 bmse001113 6 29 2 0.7957 bmse001113 6 30 1 16.7523 bmse001113 6 30 2 1.0041 bmse001113 6 31 1 15.6199 bmse001113 6 31 2 0.9650 bmse001113 6 32 1 28.0762 bmse001113 6 32 2 1.0041 bmse001113 6 stop_ save_