######################### # 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 bmse001296 _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.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001296 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001296 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001296 1 2 . . . bmse001296 1 3 . . . bmse001296 1 4 . . . bmse001296 1 5 . . . bmse001296 1 6 . . . bmse001296 1 7 . . . bmse001296 1 8 . . . bmse001296 1 9 . . . bmse001296 1 10 . . . bmse001296 1 11 . . . bmse001296 1 12 . . . bmse001296 1 13 . . . bmse001296 1 14 . . . bmse001296 1 15 . . . bmse001296 1 16 . . . bmse001296 1 17 . . . bmse001296 1 18 . . . bmse001296 1 19 . . . bmse001296 1 20 . . . bmse001296 1 21 . . . bmse001296 1 22 . . . bmse001296 1 23 . . . bmse001296 1 24 . . . bmse001296 1 25 . . . bmse001296 1 26 . . . bmse001296 1 27 . . . bmse001296 1 28 . . . bmse001296 1 29 . . . bmse001296 1 30 . . . bmse001296 1 31 . . . bmse001296 1 32 . . . bmse001296 1 33 . . . bmse001296 1 34 . . . bmse001296 1 35 . . . bmse001296 1 36 . . . bmse001296 1 37 . . . bmse001296 1 38 . . . bmse001296 1 39 . . . bmse001296 1 40 . . . bmse001296 1 41 . . . bmse001296 1 42 . . . bmse001296 1 43 . . . bmse001296 1 44 . . . bmse001296 1 45 . . . bmse001296 1 46 . . . bmse001296 1 47 . . . bmse001296 1 48 . . . bmse001296 1 49 . . . bmse001296 1 50 . . . bmse001296 1 51 . . . bmse001296 1 52 . . . bmse001296 1 53 . . . bmse001296 1 54 . . . bmse001296 1 55 . . . bmse001296 1 56 . . . bmse001296 1 57 . . . bmse001296 1 58 . . . bmse001296 1 59 . . . bmse001296 1 60 . . . bmse001296 1 61 . . . bmse001296 1 62 . . . bmse001296 1 63 . . . bmse001296 1 64 . . . bmse001296 1 65 . . . bmse001296 1 66 . . . bmse001296 1 67 . . . bmse001296 1 68 . . . bmse001296 1 69 . . . bmse001296 1 70 . . . bmse001296 1 71 . . . bmse001296 1 72 . . . bmse001296 1 73 . . . bmse001296 1 74 . . . bmse001296 1 75 . . . bmse001296 1 76 . . . bmse001296 1 77 . . . bmse001296 1 78 . . . bmse001296 1 79 . . . bmse001296 1 80 . . . bmse001296 1 81 . . . bmse001296 1 82 . . . bmse001296 1 83 . . . bmse001296 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 0.09935828 . 'relative height' bmse001296 1 2 . 0.8291815 . 'relative height' bmse001296 1 3 . 0.926687 . 'relative height' bmse001296 1 4 . 0.9631566 . 'relative height' bmse001296 1 5 . 0.1420308 . 'relative height' bmse001296 1 6 . 0.1368991 . 'relative height' bmse001296 1 7 . 1.165835 . 'relative height' bmse001296 1 8 . 1.034688 . 'relative height' bmse001296 1 9 . 0.6198083 . 'relative height' bmse001296 1 10 . 0.6303758 . 'relative height' bmse001296 1 11 . 0.4760754 . 'relative height' bmse001296 1 12 . 0.5531321 . 'relative height' bmse001296 1 13 . 0.9545142 . 'relative height' bmse001296 1 14 . 0.9637855 . 'relative height' bmse001296 1 15 . 0.5560284 . 'relative height' bmse001296 1 16 . 0.4922844 . 'relative height' bmse001296 1 17 . 0.2684314 . 'relative height' bmse001296 1 18 . 0.5149806 . 'relative height' bmse001296 1 19 . 0.3826339 . 'relative height' bmse001296 1 20 . 0.67894 . 'relative height' bmse001296 1 21 . 0.6454662 . 'relative height' bmse001296 1 22 . 1.037821 . 'relative height' bmse001296 1 23 . 1.356392 . 'relative height' bmse001296 1 24 . 1.032185 . 'relative height' bmse001296 1 25 . 0.6014116 . 'relative height' bmse001296 1 26 . 0.9912916 . 'relative height' bmse001296 1 27 . 0.7567925 . 'relative height' bmse001296 1 28 . 0.9701289 . 'relative height' bmse001296 1 29 . 0.7260142 . 'relative height' bmse001296 1 30 . 0.4708315 . 'relative height' bmse001296 1 31 . 0.4944714 . 'relative height' bmse001296 1 32 . 1.04207 . 'relative height' bmse001296 1 33 . 1.195953 . 'relative height' bmse001296 1 34 . 11.16333 . 'relative height' bmse001296 1 35 . 1.612528 . 'relative height' bmse001296 1 36 . 3.42382 . 'relative height' bmse001296 1 37 . 1.888771 . 'relative height' bmse001296 1 38 . 1.034439 . 'relative height' bmse001296 1 39 . 1.895245 . 'relative height' bmse001296 1 40 . 0.7304159 . 'relative height' bmse001296 1 41 . 1.721354 . 'relative height' bmse001296 1 42 . 0.8577104 . 'relative height' bmse001296 1 43 . 0.8043268 . 'relative height' bmse001296 1 44 . 0.8775629 . 'relative height' bmse001296 1 45 . 0.7795664 . 'relative height' bmse001296 1 46 . 1.284923 . 'relative height' bmse001296 1 47 . 0.8229559 . 'relative height' bmse001296 1 48 . 0.7295493 . 'relative height' bmse001296 1 49 . 1.404901 . 'relative height' bmse001296 1 50 . 1.835792 . 'relative height' bmse001296 1 51 . 5.148313 . 'relative height' bmse001296 1 52 . 1.158244 . 'relative height' bmse001296 1 53 . 0.4441444 . 'relative height' bmse001296 1 54 . 0.7271995 . 'relative height' bmse001296 1 55 . 0.932205 . 'relative height' bmse001296 1 56 . 1.484204 . 'relative height' bmse001296 1 57 . 1.45074 . 'relative height' bmse001296 1 58 . 1.530738 . 'relative height' bmse001296 1 59 . 0.7411993 . 'relative height' bmse001296 1 60 . 1.038081 . 'relative height' bmse001296 1 61 . 1.291563 . 'relative height' bmse001296 1 62 . 1.249825 . 'relative height' bmse001296 1 63 . 1.085535 . 'relative height' bmse001296 1 64 . 1.082962 . 'relative height' bmse001296 1 65 . 0.7704104 . 'relative height' bmse001296 1 66 . 1.433422 . 'relative height' bmse001296 1 67 . 0.9049469 . 'relative height' bmse001296 1 68 . 2.149095 . 'relative height' bmse001296 1 69 . 15.0 . 'relative height' bmse001296 1 70 . 0.633966 . 'relative height' bmse001296 1 71 . 12.46853 . 'relative height' bmse001296 1 72 . 13.47594 . 'relative height' bmse001296 1 73 . 0.09551969 . 'relative height' bmse001296 1 74 . 0.3590494 . 'relative height' bmse001296 1 75 . 0.3736363 . 'relative height' bmse001296 1 76 . 0.7466551 . 'relative height' bmse001296 1 77 . 0.7646023 . 'relative height' bmse001296 1 78 . 0.3686196 . 'relative height' bmse001296 1 79 . 0.3048036 . 'relative height' bmse001296 1 80 . 11.84023 . 'relative height' bmse001296 1 81 . 14.52495 . 'relative height' bmse001296 1 82 . 0.8603727 . 'relative height' bmse001296 1 83 . 0.9580744 . 'relative height' bmse001296 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 4.679797 . . . . . . . . . . . bmse001296 1 2 . 1 4.580367 . . . . . . . . . . . bmse001296 1 3 . 1 3.808605 . . . . . . . . . . . bmse001296 1 4 . 1 3.787115 . . . . . . . . . . . bmse001296 1 5 . 1 3.729796 . . . . . . . . . . . bmse001296 1 6 . 1 3.715827 . . . . . . . . . . . bmse001296 1 7 . 1 3.341028 . . . . . . . . . . . bmse001296 1 8 . 1 3.319469 . . . . . . . . . . . bmse001296 1 9 . 1 3.193669 . . . . . . . . . . . bmse001296 1 10 . 1 3.179532 . . . . . . . . . . . bmse001296 1 11 . 1 2.414566 . . . . . . . . . . . bmse001296 1 12 . 1 2.402942 . . . . . . . . . . . bmse001296 1 13 . 1 2.392637 . . . . . . . . . . . bmse001296 1 14 . 1 2.380923 . . . . . . . . . . . bmse001296 1 15 . 1 2.370654 . . . . . . . . . . . bmse001296 1 16 . 1 2.358906 . . . . . . . . . . . bmse001296 1 17 . 1 2.002459 . . . . . . . . . . . bmse001296 1 18 . 1 1.981807 . . . . . . . . . . . bmse001296 1 19 . 1 1.974473 . . . . . . . . . . . bmse001296 1 20 . 1 1.964151 . . . . . . . . . . . bmse001296 1 21 . 1 1.954067 . . . . . . . . . . . bmse001296 1 22 . 1 1.941418 . . . . . . . . . . . bmse001296 1 23 . 1 1.937324 . . . . . . . . . . . bmse001296 1 24 . 1 1.914848 . . . . . . . . . . . bmse001296 1 25 . 1 1.905829 . . . . . . . . . . . bmse001296 1 26 . 1 1.875343 . . . . . . . . . . . bmse001296 1 27 . 1 1.858329 . . . . . . . . . . . bmse001296 1 28 . 1 1.849078 . . . . . . . . . . . bmse001296 1 29 . 1 1.833986 . . . . . . . . . . . bmse001296 1 30 . 1 1.731683 . . . . . . . . . . . bmse001296 1 31 . 1 1.723121 . . . . . . . . . . . bmse001296 1 32 . 1 1.70434 . . . . . . . . . . . bmse001296 1 33 . 1 1.695259 . . . . . . . . . . . bmse001296 1 34 . 1 1.680662 . . . . . . . . . . . bmse001296 1 35 . 1 1.666388 . . . . . . . . . . . bmse001296 1 36 . 1 1.647035 . . . . . . . . . . . bmse001296 1 37 . 1 1.624633 . . . . . . . . . . . bmse001296 1 38 . 1 1.611852 . . . . . . . . . . . bmse001296 1 39 . 1 1.599594 . . . . . . . . . . . bmse001296 1 40 . 1 1.583386 . . . . . . . . . . . bmse001296 1 41 . 1 1.5764 . . . . . . . . . . . bmse001296 1 42 . 1 1.565371 . . . . . . . . . . . bmse001296 1 43 . 1 1.557614 . . . . . . . . . . . bmse001296 1 44 . 1 1.553444 . . . . . . . . . . . bmse001296 1 45 . 1 1.541893 . . . . . . . . . . . bmse001296 1 46 . 1 1.534566 . . . . . . . . . . . bmse001296 1 47 . 1 1.515664 . . . . . . . . . . . bmse001296 1 48 . 1 1.435327 . . . . . . . . . . . bmse001296 1 49 . 1 1.423175 . . . . . . . . . . . bmse001296 1 50 . 1 1.415059 . . . . . . . . . . . bmse001296 1 51 . 1 1.393409 . . . . . . . . . . . bmse001296 1 52 . 1 1.377035 . . . . . . . . . . . bmse001296 1 53 . 1 1.36877 . . . . . . . . . . . bmse001296 1 54 . 1 1.320895 . . . . . . . . . . . bmse001296 1 55 . 1 1.292592 . . . . . . . . . . . bmse001296 1 56 . 1 1.267217 . . . . . . . . . . . bmse001296 1 57 . 1 1.262209 . . . . . . . . . . . bmse001296 1 58 . 1 1.244502 . . . . . . . . . . . bmse001296 1 59 . 1 1.237043 . . . . . . . . . . . bmse001296 1 60 . 1 1.230525 . . . . . . . . . . . bmse001296 1 61 . 1 1.214747 . . . . . . . . . . . bmse001296 1 62 . 1 1.207595 . . . . . . . . . . . bmse001296 1 63 . 1 1.188746 . . . . . . . . . . . bmse001296 1 64 . 1 1.180347 . . . . . . . . . . . bmse001296 1 65 . 1 1.163049 . . . . . . . . . . . bmse001296 1 66 . 1 1.071288 . . . . . . . . . . . bmse001296 1 67 . 1 1.062725 . . . . . . . . . . . bmse001296 1 68 . 1 1.047257 . . . . . . . . . . . bmse001296 1 69 . 1 1.02023 . . . . . . . . . . . bmse001296 1 70 . 1 1.002301 . . . . . . . . . . . bmse001296 1 71 . 1 0.979081 . . . . . . . . . . . bmse001296 1 72 . 1 0.967416 . . . . . . . . . . . bmse001296 1 73 . 1 0.943488 . . . . . . . . . . . bmse001296 1 74 . 1 0.928782 . . . . . . . . . . . bmse001296 1 75 . 1 0.920532 . . . . . . . . . . . bmse001296 1 76 . 1 0.902709 . . . . . . . . . . . bmse001296 1 77 . 1 0.89458 . . . . . . . . . . . bmse001296 1 78 . 1 0.876794 . . . . . . . . . . . bmse001296 1 79 . 1 0.869011 . . . . . . . . . . . bmse001296 1 80 . 1 0.821956 . . . . . . . . . . . bmse001296 1 81 . 1 0.758638 . . . . . . . . . . . bmse001296 1 82 . 1 0.692056 . . . . . . . . . . . bmse001296 1 83 . 1 0.672889 . . . . . . . . . . . bmse001296 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 bmse001296 _Spectral_peak_list.ID 2 _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.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001296 2 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001296 2 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 30 . . . bmse001296 2 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 30 . 1.8190784482528288 . 'relative height' bmse001296 2 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 30 . 1 47.76624727809304 . . . . . . . . . . . bmse001296 2 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_ID _Assigned_spectral_transition.Contribution_fractional_val _Assigned_spectral_transition.Peak_ID _Assigned_spectral_transition.Set_ID _Assigned_spectral_transition.Magnetization_linkage_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.Figure_of_merit _Assigned_spectral_transition.Resonance_ID _Assigned_spectral_transition.Details _Assigned_spectral_transition.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 30 1 . . . . 20 47.76624727809304 1 . 1 1 1 BMET001296 C20 . . . bmse001296 2 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 bmse001296 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001296 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001296 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001296 3 2 . . . bmse001296 3 3 . . . bmse001296 3 4 . . . bmse001296 3 5 . . . bmse001296 3 6 . . . bmse001296 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 13.31313 . 'relative height' bmse001296 3 2 . 15.0 . 'relative height' bmse001296 3 3 . 13.54871 . 'relative height' bmse001296 3 4 . 12.35784 . 'relative height' bmse001296 3 5 . 10.00562 . 'relative height' bmse001296 3 6 . 13.14681 . 'relative height' bmse001296 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 79.005157 . . . . . . . . . . . bmse001296 3 2 . 1 55.285606 . . . . . . . . . . . bmse001296 3 3 . 1 50.393551 . . . . . . . . . . . bmse001296 3 4 . 1 48.753277 . . . . . . . . . . . bmse001296 3 5 . 1 47.812943 . . . . . . . . . . . bmse001296 3 6 . 1 37.30621 . . . . . . . . . . . bmse001296 3 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 bmse001296 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001296 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001296 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 24 . . . bmse001296 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 24 . 0.5196730401470715 . 'relative height' bmse001296 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 24 . 1 19.071955971165032 . . . . . . . . . . . bmse001296 4 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 bmse001296 _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 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001296 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001296 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Method_ID _Spectral_peak_software.Method_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 3 $software_topspin . . bmse001296 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Peak_ID _Spectral_transition.Figure_of_merit _Spectral_transition.Details _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 . . . bmse001296 5 2 . . . bmse001296 5 3 . . . bmse001296 5 4 . . . bmse001296 5 5 . . . bmse001296 5 6 . . . bmse001296 5 7 . . . bmse001296 5 8 . . . bmse001296 5 9 . . . bmse001296 5 10 . . . bmse001296 5 11 . . . bmse001296 5 12 . . . bmse001296 5 13 . . . bmse001296 5 14 . . . bmse001296 5 15 . . . bmse001296 5 16 . . . bmse001296 5 17 . . . bmse001296 5 18 . . . bmse001296 5 19 . . . bmse001296 5 20 . . . bmse001296 5 21 . . . bmse001296 5 22 . . . bmse001296 5 23 . . . bmse001296 5 24 . . . bmse001296 5 25 . . . bmse001296 5 26 . . . bmse001296 5 27 . . . bmse001296 5 28 . . . bmse001296 5 29 . . . bmse001296 5 30 . . . bmse001296 5 31 . . . bmse001296 5 32 . . . bmse001296 5 33 . . . bmse001296 5 34 . . . bmse001296 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . -334869.37890625 . 'relative height' bmse001296 5 2 . -353892.69140625 . 'relative height' bmse001296 5 3 . -365905.2109375 . 'relative height' bmse001296 5 4 . -330647.3125 . 'relative height' bmse001296 5 5 . -208470.84765625 . 'relative height' bmse001296 5 6 . -207889.734375 . 'relative height' bmse001296 5 7 . -132588.421875 . 'relative height' bmse001296 5 8 . -101971.859375 . 'relative height' bmse001296 5 9 . -199696.296875 . 'relative height' bmse001296 5 10 . -173113.171875 . 'relative height' bmse001296 5 11 . -143407.9296875 . 'relative height' bmse001296 5 12 . -106192.12890625 . 'relative height' bmse001296 5 13 . -163730.78125 . 'relative height' bmse001296 5 14 . -153079.98828125 . 'relative height' bmse001296 5 15 . -431657.4140625 . 'relative height' bmse001296 5 16 . -110351.94140625 . 'relative height' bmse001296 5 17 . -114153.78125 . 'relative height' bmse001296 5 18 . -202974.61328125 . 'relative height' bmse001296 5 19 . -148845.921875 . 'relative height' bmse001296 5 20 . -1002698.25 . 'relative height' bmse001296 5 21 . -177557.61328125 . 'relative height' bmse001296 5 22 . -158640.23046875 . 'relative height' bmse001296 5 23 . -105870.51171875 . 'relative height' bmse001296 5 24 . -107949.1953125 . 'relative height' bmse001296 5 25 . -115631.9765625 . 'relative height' bmse001296 5 26 . -80384.85546875 . 'relative height' bmse001296 5 27 . -146582.24609375 . 'relative height' bmse001296 5 28 . -588188.98828125 . 'relative height' bmse001296 5 29 . -111774.8359375 . 'relative height' bmse001296 5 30 . -134282.22265625 . 'relative height' bmse001296 5 31 . -547281.73828125 . 'relative height' bmse001296 5 32 . -975272.12109375 . 'relative height' bmse001296 5 33 . -584708.8984375 . 'relative height' bmse001296 5 34 . -715499.390625 . 'relative height' bmse001296 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 109.6866374719028 . . . . . . . . . . . bmse001296 5 1 . 2 4.6877693178505355 . . . . . . . . . . . bmse001296 5 2 . 1 109.6866374719028 . . . . . . . . . . . bmse001296 5 2 . 2 4.585270122591867 . . . . . . . . . . . bmse001296 5 3 . 1 78.90717002846509 . . . . . . . . . . . bmse001296 5 3 . 2 3.1900259748871336 . . . . . . . . . . . bmse001296 5 4 . 1 60.49207825410275 . . . . . . . . . . . bmse001296 5 4 . 2 3.322025200178387 . . . . . . . . . . . bmse001296 5 5 . 1 60.49207825410275 . . . . . . . . . . . bmse001296 5 5 . 2 3.79509840906455 . . . . . . . . . . . bmse001296 5 6 . 1 55.227175964566804 . . . . . . . . . . . bmse001296 5 6 . 2 0.6919097953096938 . . . . . . . . . . . bmse001296 5 7 . 1 50.33582432448897 . . . . . . . . . . . bmse001296 5 7 . 2 1.2661949254167395 . . . . . . . . . . . bmse001296 5 8 . 1 48.670683340632685 . . . . . . . . . . . bmse001296 5 8 . 2 1.594852078188844 . . . . . . . . . . . bmse001296 5 9 . 1 47.7687319743772 . . . . . . . . . . . bmse001296 5 9 . 2 2.390548342794992 . . . . . . . . . . . bmse001296 5 10 . 1 38.602915163784225 . . . . . . . . . . . bmse001296 5 10 . 2 0.8992681882296375 . . . . . . . . . . . bmse001296 5 11 . 1 38.602915163784225 . . . . . . . . . . . bmse001296 5 11 . 2 1.6576871421582473 . . . . . . . . . . . bmse001296 5 12 . 1 37.188148639457054 . . . . . . . . . . . bmse001296 5 12 . 2 1.6360180291888586 . . . . . . . . . . . bmse001296 5 13 . 1 33.887026749360324 . . . . . . . . . . . bmse001296 5 13 . 2 1.0374087834094914 . . . . . . . . . . . bmse001296 5 14 . 1 33.887026749360324 . . . . . . . . . . . bmse001296 5 14 . 2 1.8500005197615734 . . . . . . . . . . . bmse001296 5 15 . 1 34.1565060873274 . . . . . . . . . . . bmse001296 5 15 . 2 1.3895318691620604 . . . . . . . . . . . bmse001296 5 16 . 1 29.71009701087058 . . . . . . . . . . . bmse001296 5 16 . 2 1.405783703889102 . . . . . . . . . . . bmse001296 5 17 . 1 29.77746684536235 . . . . . . . . . . . bmse001296 5 17 . 2 1.9583460846085177 . . . . . . . . . . . bmse001296 5 18 . 1 29.103768500444648 . . . . . . . . . . . bmse001296 5 18 . 2 1.9204251369120873 . . . . . . . . . . . bmse001296 5 19 . 1 29.03639866595288 . . . . . . . . . . . bmse001296 5 19 . 2 1.2107616871646023 . . . . . . . . . . . bmse001296 5 20 . 1 27.95848131408456 . . . . . . . . . . . bmse001296 5 20 . 2 0.9642755271378041 . . . . . . . . . . . bmse001296 5 21 . 1 27.28478296916686 . . . . . . . . . . . bmse001296 5 21 . 2 1.598097081492428 . . . . . . . . . . . bmse001296 5 22 . 1 26.94793379670801 . . . . . . . . . . . bmse001296 5 22 . 2 1.0590778963788803 . . . . . . . . . . . bmse001296 5 23 . 1 27.015303631199778 . . . . . . . . . . . bmse001296 5 23 . 2 1.6983167289758516 . . . . . . . . . . . bmse001296 5 24 . 1 25.061578430938447 . . . . . . . . . . . bmse001296 5 24 . 2 1.0455347007730122 . . . . . . . . . . . bmse001296 5 25 . 1 25.061578430938447 . . . . . . . . . . . bmse001296 5 25 . 2 1.638726668310032 . . . . . . . . . . . bmse001296 5 26 . 1 20.749909023465168 . . . . . . . . . . . bmse001296 5 26 . 2 1.2107616871646023 . . . . . . . . . . . bmse001296 5 27 . 1 20.749909023465168 . . . . . . . . . . . bmse001296 5 27 . 2 1.4084923430102756 . . . . . . . . . . . bmse001296 5 28 . 1 18.998293326679146 . . . . . . . . . . . bmse001296 5 28 . 2 1.6793562551276362 . . . . . . . . . . . bmse001296 5 29 . 1 18.257225147269676 . . . . . . . . . . . bmse001296 5 29 . 2 1.3922405082832339 . . . . . . . . . . . bmse001296 5 30 . 1 18.189855312777905 . . . . . . . . . . . bmse001296 5 30 . 2 1.522255186099567 . . . . . . . . . . . bmse001296 5 31 . 1 16.168760278024806 . . . . . . . . . . . bmse001296 5 31 . 2 0.8261349319579501 . . . . . . . . . . . bmse001296 5 32 . 1 15.966650774549496 . . . . . . . . . . . bmse001296 5 32 . 2 1.0238655878036234 . . . . . . . . . . . bmse001296 5 33 . 1 15.225582595140025 . . . . . . . . . . . bmse001296 5 33 . 2 0.7611275930497835 . . . . . . . . . . . bmse001296 5 34 . 1 14.753993753697635 . . . . . . . . . . . bmse001296 5 34 . 2 0.9724014445013248 . . . . . . . . . . . bmse001296 5 stop_ save_