######################### # 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 bmse001337 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001337 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 . . bmse001337 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 . . . bmse001337 1 2 . . . bmse001337 1 3 . . . bmse001337 1 4 . . . bmse001337 1 5 . . . bmse001337 1 6 . . . bmse001337 1 7 . . . bmse001337 1 8 . . . bmse001337 1 9 . . . bmse001337 1 10 . . . bmse001337 1 11 . . . bmse001337 1 12 . . . bmse001337 1 13 . . . bmse001337 1 14 . . . bmse001337 1 15 . . . bmse001337 1 16 . . . bmse001337 1 17 . . . bmse001337 1 18 . . . bmse001337 1 19 . . . bmse001337 1 20 . . . bmse001337 1 21 . . . bmse001337 1 22 . . . bmse001337 1 23 . . . bmse001337 1 24 . . . bmse001337 1 25 . . . bmse001337 1 26 . . . bmse001337 1 27 . . . bmse001337 1 28 . . . bmse001337 1 29 . . . bmse001337 1 30 . . . bmse001337 1 31 . . . bmse001337 1 32 . . . bmse001337 1 33 . . . bmse001337 1 34 . . . bmse001337 1 35 . . . bmse001337 1 36 . . . bmse001337 1 37 . . . bmse001337 1 38 . . . bmse001337 1 39 . . . bmse001337 1 40 . . . bmse001337 1 41 . . . bmse001337 1 42 . . . bmse001337 1 43 . . . bmse001337 1 44 . . . bmse001337 1 45 . . . bmse001337 1 46 . . . bmse001337 1 47 . . . bmse001337 1 48 . . . bmse001337 1 49 . . . bmse001337 1 50 . . . bmse001337 1 51 . . . bmse001337 1 52 . . . bmse001337 1 53 . . . bmse001337 1 54 . . . bmse001337 1 55 . . . bmse001337 1 56 . . . bmse001337 1 57 . . . bmse001337 1 58 . . . bmse001337 1 59 . . . bmse001337 1 60 . . . bmse001337 1 61 . . . bmse001337 1 62 . . . bmse001337 1 63 . . . bmse001337 1 64 . . . bmse001337 1 65 . . . bmse001337 1 66 . . . bmse001337 1 67 . . . bmse001337 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 . 0.363278 . 'relative height' bmse001337 1 2 . 0.3467685 . 'relative height' bmse001337 1 3 . 0.08337669 . 'relative height' bmse001337 1 4 . 0.1718949 . 'relative height' bmse001337 1 5 . 0.6381074 . 'relative height' bmse001337 1 6 . 1.335847 . 'relative height' bmse001337 1 7 . 3.021252 . 'relative height' bmse001337 1 8 . 0.1746296 . 'relative height' bmse001337 1 9 . 0.04815839 . 'relative height' bmse001337 1 10 . 0.03362058 . 'relative height' bmse001337 1 11 . 0.02400893 . 'relative height' bmse001337 1 12 . 0.1016928 . 'relative height' bmse001337 1 13 . 0.1872829 . 'relative height' bmse001337 1 14 . 0.2404086 . 'relative height' bmse001337 1 15 . 0.1654287 . 'relative height' bmse001337 1 16 . 0.2437118 . 'relative height' bmse001337 1 17 . 0.3511703 . 'relative height' bmse001337 1 18 . 0.4589312 . 'relative height' bmse001337 1 19 . 0.4567713 . 'relative height' bmse001337 1 20 . 1.138273 . 'relative height' bmse001337 1 21 . 0.2207824 . 'relative height' bmse001337 1 22 . 0.5721623 . 'relative height' bmse001337 1 23 . 0.4063911 . 'relative height' bmse001337 1 24 . 0.7001963 . 'relative height' bmse001337 1 25 . 0.41966 . 'relative height' bmse001337 1 26 . 0.6031872 . 'relative height' bmse001337 1 27 . 0.4099835 . 'relative height' bmse001337 1 28 . 0.3055979 . 'relative height' bmse001337 1 29 . 0.2886658 . 'relative height' bmse001337 1 30 . 0.1973364 . 'relative height' bmse001337 1 31 . 0.2244249 . 'relative height' bmse001337 1 32 . 0.1844094 . 'relative height' bmse001337 1 33 . 0.281918 . 'relative height' bmse001337 1 34 . 0.2947434 . 'relative height' bmse001337 1 35 . 0.3149206 . 'relative height' bmse001337 1 36 . 0.07928041 . 'relative height' bmse001337 1 37 . 0.1656176 . 'relative height' bmse001337 1 38 . 0.2795449 . 'relative height' bmse001337 1 39 . 0.4056216 . 'relative height' bmse001337 1 40 . 0.3504026 . 'relative height' bmse001337 1 41 . 0.293651 . 'relative height' bmse001337 1 42 . 0.2329911 . 'relative height' bmse001337 1 43 . 0.1145694 . 'relative height' bmse001337 1 44 . 0.07275073 . 'relative height' bmse001337 1 45 . 0.06150978 . 'relative height' bmse001337 1 46 . 0.1222536 . 'relative height' bmse001337 1 47 . 0.1418257 . 'relative height' bmse001337 1 48 . 0.2862301 . 'relative height' bmse001337 1 49 . 0.1915678 . 'relative height' bmse001337 1 50 . 0.5106022 . 'relative height' bmse001337 1 51 . 0.3952466 . 'relative height' bmse001337 1 52 . 0.2583874 . 'relative height' bmse001337 1 53 . 0.252715 . 'relative height' bmse001337 1 54 . 0.06129631 . 'relative height' bmse001337 1 55 . 0.08316824 . 'relative height' bmse001337 1 56 . 0.08961456 . 'relative height' bmse001337 1 57 . 0.07243776 . 'relative height' bmse001337 1 58 . 0.09519315 . 'relative height' bmse001337 1 59 . 0.2103456 . 'relative height' bmse001337 1 60 . 0.2152545 . 'relative height' bmse001337 1 61 . 0.2069103 . 'relative height' bmse001337 1 62 . 0.1787149 . 'relative height' bmse001337 1 63 . 0.07478784 . 'relative height' bmse001337 1 64 . 0.05445047 . 'relative height' bmse001337 1 65 . 0.02268976 . 'relative height' bmse001337 1 66 . 4.542292 . 'relative height' bmse001337 1 67 . 0.02146726 . 'relative height' bmse001337 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 5.520153 . . . . . . . . . . . bmse001337 1 2 . 1 5.515439 . . . . . . . . . . . bmse001337 1 3 . 1 3.894283 . . . . . . . . . . . bmse001337 1 4 . 1 3.888048 . . . . . . . . . . . bmse001337 1 5 . 1 3.877702 . . . . . . . . . . . bmse001337 1 6 . 1 3.872279 . . . . . . . . . . . bmse001337 1 7 . 1 3.865765 . . . . . . . . . . . bmse001337 1 8 . 1 3.852702 . . . . . . . . . . . bmse001337 1 9 . 1 3.847359 . . . . . . . . . . . bmse001337 1 10 . 1 3.84135 . . . . . . . . . . . bmse001337 1 11 . 1 3.327177 . . . . . . . . . . . bmse001337 1 12 . 1 2.510724 . . . . . . . . . . . bmse001337 1 13 . 1 2.50724 . . . . . . . . . . . bmse001337 1 14 . 1 2.503656 . . . . . . . . . . . bmse001337 1 15 . 1 2.500065 . . . . . . . . . . . bmse001337 1 16 . 1 2.43669 . . . . . . . . . . . bmse001337 1 17 . 1 2.420363 . . . . . . . . . . . bmse001337 1 18 . 1 2.398944 . . . . . . . . . . . bmse001337 1 19 . 1 2.383232 . . . . . . . . . . . bmse001337 1 20 . 1 2.187445 . . . . . . . . . . . bmse001337 1 21 . 1 2.138378 . . . . . . . . . . . bmse001337 1 22 . 1 2.119776 . . . . . . . . . . . bmse001337 1 23 . 1 2.10142 . . . . . . . . . . . bmse001337 1 24 . 1 2.08205 . . . . . . . . . . . bmse001337 1 25 . 1 2.064231 . . . . . . . . . . . bmse001337 1 26 . 1 2.036585 . . . . . . . . . . . bmse001337 1 27 . 1 2.019509 . . . . . . . . . . . bmse001337 1 28 . 1 2.010778 . . . . . . . . . . . bmse001337 1 29 . 1 2.001174 . . . . . . . . . . . bmse001337 1 30 . 1 1.990865 . . . . . . . . . . . bmse001337 1 31 . 1 1.943775 . . . . . . . . . . . bmse001337 1 32 . 1 1.931893 . . . . . . . . . . . bmse001337 1 33 . 1 1.924152 . . . . . . . . . . . bmse001337 1 34 . 1 1.917098 . . . . . . . . . . . bmse001337 1 35 . 1 1.910009 . . . . . . . . . . . bmse001337 1 36 . 1 1.722729 . . . . . . . . . . . bmse001337 1 37 . 1 1.710595 . . . . . . . . . . . bmse001337 1 38 . 1 1.697438 . . . . . . . . . . . bmse001337 1 39 . 1 1.684949 . . . . . . . . . . . bmse001337 1 40 . 1 1.672168 . . . . . . . . . . . bmse001337 1 41 . 1 1.65878 . . . . . . . . . . . bmse001337 1 42 . 1 1.643497 . . . . . . . . . . . bmse001337 1 43 . 1 1.630376 . . . . . . . . . . . bmse001337 1 44 . 1 1.617654 . . . . . . . . . . . bmse001337 1 45 . 1 1.605956 . . . . . . . . . . . bmse001337 1 46 . 1 1.589076 . . . . . . . . . . . bmse001337 1 47 . 1 1.582178 . . . . . . . . . . . bmse001337 1 48 . 1 1.564483 . . . . . . . . . . . bmse001337 1 49 . 1 1.56014 . . . . . . . . . . . bmse001337 1 50 . 1 1.546009 . . . . . . . . . . . bmse001337 1 51 . 1 1.539186 . . . . . . . . . . . bmse001337 1 52 . 1 1.528295 . . . . . . . . . . . bmse001337 1 53 . 1 1.518663 . . . . . . . . . . . bmse001337 1 54 . 1 1.503998 . . . . . . . . . . . bmse001337 1 55 . 1 1.494176 . . . . . . . . . . . bmse001337 1 56 . 1 1.233237 . . . . . . . . . . . bmse001337 1 57 . 1 1.217607 . . . . . . . . . . . bmse001337 1 58 . 1 1.207233 . . . . . . . . . . . bmse001337 1 59 . 1 1.192425 . . . . . . . . . . . bmse001337 1 60 . 1 1.182038 . . . . . . . . . . . bmse001337 1 61 . 1 1.167325 . . . . . . . . . . . bmse001337 1 62 . 1 1.157074 . . . . . . . . . . . bmse001337 1 63 . 1 1.142597 . . . . . . . . . . . bmse001337 1 64 . 1 1.132777 . . . . . . . . . . . bmse001337 1 65 . 1 0.903275 . . . . . . . . . . . bmse001337 1 66 . 1 0.777233 . . . . . . . . . . . bmse001337 1 67 . 1 0.64733 . . . . . . . . . . . bmse001337 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 bmse001337 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001337 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 . . bmse001337 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 1 . . . bmse001337 2 2 . . . bmse001337 2 3 . . . bmse001337 2 4 . . . bmse001337 2 5 . . . bmse001337 2 6 . . . bmse001337 2 7 . . . bmse001337 2 8 . . . bmse001337 2 9 . . . bmse001337 2 10 . . . bmse001337 2 11 . . . bmse001337 2 12 . . . bmse001337 2 13 . . . bmse001337 2 14 . . . bmse001337 2 15 . . . bmse001337 2 16 . . . bmse001337 2 17 . . . bmse001337 2 18 . . . bmse001337 2 19 . . . bmse001337 2 20 . . . bmse001337 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 1 . 0.6858833 . 'relative height' bmse001337 2 2 . 0.7447138 . 'relative height' bmse001337 2 3 . 0.7104177 . 'relative height' bmse001337 2 4 . 0.687478 . 'relative height' bmse001337 2 5 . 1.002424 . 'relative height' bmse001337 2 6 . 1.238922 . 'relative height' bmse001337 2 7 . 1.423191 . 'relative height' bmse001337 2 8 . 1.524015 . 'relative height' bmse001337 2 9 . 1.227718 . 'relative height' bmse001337 2 10 . 1.150816 . 'relative height' bmse001337 2 11 . 1.072024 . 'relative height' bmse001337 2 12 . 1.194529 . 'relative height' bmse001337 2 13 . 1.05284 . 'relative height' bmse001337 2 14 . 1.028166 . 'relative height' bmse001337 2 15 . 1.070646 . 'relative height' bmse001337 2 16 . 1.056171 . 'relative height' bmse001337 2 17 . 0.9832868 . 'relative height' bmse001337 2 18 . 1.080314 . 'relative height' bmse001337 2 19 . 1.061603 . 'relative height' bmse001337 2 20 . 1.465064 . 'relative height' bmse001337 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 1 . 1 220.551605 . . . . . . . . . . . bmse001337 2 2 . 1 136.704285 . . . . . . . . . . . bmse001337 2 3 . 1 130.827164 . . . . . . . . . . . bmse001337 2 4 . 1 125.461159 . . . . . . . . . . . bmse001337 2 5 . 1 116.462677 . . . . . . . . . . . bmse001337 2 6 . 1 107.103325 . . . . . . . . . . . bmse001337 2 7 . 1 63.656456 . . . . . . . . . . . bmse001337 2 8 . 1 63.642807 . . . . . . . . . . . bmse001337 2 9 . 1 46.73737 . . . . . . . . . . . bmse001337 2 10 . 1 45.516281 . . . . . . . . . . . bmse001337 2 11 . 1 40.849476 . . . . . . . . . . . bmse001337 2 12 . 1 37.033039 . . . . . . . . . . . bmse001337 2 13 . 1 35.611244 . . . . . . . . . . . bmse001337 2 14 . 1 33.391361 . . . . . . . . . . . bmse001337 2 15 . 1 30.860884 . . . . . . . . . . . bmse001337 2 16 . 1 30.391136 . . . . . . . . . . . bmse001337 2 17 . 1 26.511078 . . . . . . . . . . . bmse001337 2 18 . 1 24.244884 . . . . . . . . . . . bmse001337 2 19 . 1 21.945835 . . . . . . . . . . . bmse001337 2 20 . 1 14.471983 . . . . . . . . . . . bmse001337 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 1 1 . . . . 18 220.551605 1 . 1 1 1 BMET001337 C18 . . . bmse001337 2 2 1 . . . . 14 136.704285 1 . 1 1 1 BMET001337 C14 . . . bmse001337 2 3 1 . . . . 13 130.827164 1 . 1 1 1 BMET001337 C13 . . . bmse001337 2 4 1 . . . . 15 125.461159 1 . 1 1 1 BMET001337 C15 . . . bmse001337 2 5 1 . . . . 6 116.462677 1 . 1 1 1 BMET001337 C6 . . . bmse001337 2 6 1 . . . . 20 107.103325 1 . 1 1 1 BMET001337 C20 . . . bmse001337 2 9 1 . . . . 16 46.73737 1 . 1 1 1 BMET001337 C16 . . . bmse001337 2 10 1 . . . . 19 45.516281 1 . 1 1 1 BMET001337 C19 . . . bmse001337 2 11 1 . . . . 12 40.849476 1 . 1 1 1 BMET001337 C12 . . . bmse001337 2 12 1 . . . . 17 37.033039 1 . 1 1 1 BMET001337 C17 . . . bmse001337 2 14 1 . . . . 8 33.391361 1 . 1 1 1 BMET001337 C8 . . . bmse001337 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 bmse001337 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001337 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 . . bmse001337 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 . . . bmse001337 3 2 . . . bmse001337 3 3 . . . bmse001337 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 . 14.15732 . 'relative height' bmse001337 3 2 . 14.41281 . 'relative height' bmse001337 3 3 . 15.0 . 'relative height' bmse001337 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 . 1 116.458801 . . . . . . . . . . . bmse001337 3 2 . 1 46.733757 . . . . . . . . . . . bmse001337 3 3 . 1 37.02924 . . . . . . . . . . . bmse001337 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 bmse001337 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001337 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 . . bmse001337 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 1 . . . bmse001337 4 2 . . . bmse001337 4 3 . . . bmse001337 4 4 . . . bmse001337 4 5 . . . bmse001337 4 6 . . . bmse001337 4 7 . . . bmse001337 4 8 . . . bmse001337 4 9 . . . bmse001337 4 10 . . . bmse001337 4 11 . . . bmse001337 4 12 . . . bmse001337 4 13 . . . bmse001337 4 14 . . . bmse001337 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 1 . 5.325357 . 'relative height' bmse001337 4 2 . -8.143464 . 'relative height' bmse001337 4 3 . -12.86421 . 'relative height' bmse001337 4 4 . 6.916811 . 'relative height' bmse001337 4 5 . -9.200688 . 'relative height' bmse001337 4 6 . 7.484813 . 'relative height' bmse001337 4 7 . -7.603001 . 'relative height' bmse001337 4 8 . -8.832524 . 'relative height' bmse001337 4 9 . -8.262916 . 'relative height' bmse001337 4 10 . -6.899657 . 'relative height' bmse001337 4 11 . -7.483325 . 'relative height' bmse001337 4 12 . -7.320406 . 'relative height' bmse001337 4 13 . -7.284989 . 'relative height' bmse001337 4 14 . 15.0 . 'relative height' bmse001337 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 1 . 1 116.45665 . . . . . . . . . . . bmse001337 4 2 . 1 63.654289 . . . . . . . . . . . bmse001337 4 3 . 1 63.636379 . . . . . . . . . . . bmse001337 4 4 . 1 46.733398 . . . . . . . . . . . bmse001337 4 5 . 1 40.844173 . . . . . . . . . . . bmse001337 4 6 . 1 37.028389 . . . . . . . . . . . bmse001337 4 7 . 1 35.60508 . . . . . . . . . . . bmse001337 4 8 . 1 33.386292 . . . . . . . . . . . bmse001337 4 9 . 1 30.856031 . . . . . . . . . . . bmse001337 4 10 . 1 30.386465 . . . . . . . . . . . bmse001337 4 11 . 1 26.506006 . . . . . . . . . . . bmse001337 4 12 . 1 24.238384 . . . . . . . . . . . bmse001337 4 13 . 1 21.939852 . . . . . . . . . . . bmse001337 4 14 . 1 14.467107 . . . . . . . . . . . bmse001337 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 bmse001337 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _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.Chem_shift_reference_ID 1 _Spectral_peak_list.Chem_shift_reference_label $chem_shift_reference_TMS _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 . . . . . . bmse001337 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001337 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 . . bmse001337 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 . . . bmse001337 5 2 . . . bmse001337 5 3 . . . bmse001337 5 4 . . . bmse001337 5 5 . . . bmse001337 5 6 . . . bmse001337 5 7 . . . bmse001337 5 8 . . . bmse001337 5 9 . . . bmse001337 5 10 . . . bmse001337 5 11 . . . bmse001337 5 12 . . . bmse001337 5 13 . . . bmse001337 5 14 . . . bmse001337 5 15 . . . bmse001337 5 16 . . . bmse001337 5 17 . . . bmse001337 5 18 . . . bmse001337 5 19 . . . bmse001337 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 . -534370.5703125 . 'relative height' bmse001337 5 2 . -1628026.76171875 . 'relative height' bmse001337 5 3 . -251473.625 . 'relative height' bmse001337 5 4 . -1010390.2890625 . 'relative height' bmse001337 5 5 . -162441.80078125 . 'relative height' bmse001337 5 6 . -206524.24609375 . 'relative height' bmse001337 5 7 . -174655.6640625 . 'relative height' bmse001337 5 8 . -160092.15234375 . 'relative height' bmse001337 5 9 . -121292.83203125 . 'relative height' bmse001337 5 10 . -239701.5234375 . 'relative height' bmse001337 5 11 . -176458.04296875 . 'relative height' bmse001337 5 12 . -148124.90625 . 'relative height' bmse001337 5 13 . -293213.9296875 . 'relative height' bmse001337 5 14 . -183342.515625 . 'relative height' bmse001337 5 15 . -145569.73046875 . 'relative height' bmse001337 5 16 . -141012.08203125 . 'relative height' bmse001337 5 17 . -154213.04296875 . 'relative height' bmse001337 5 18 . -210258.38671875 . 'relative height' bmse001337 5 19 . -966893.7421875 . 'relative height' bmse001337 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 . 1 116.3404499181338 . . . . . . . . . . . bmse001337 5 1 . 2 5.514693535266731 . . . . . . . . . . . bmse001337 5 2 . 1 63.50307360330172 . . . . . . . . . . . bmse001337 5 2 . 2 3.86109780263677 . . . . . . . . . . . bmse001337 5 3 . 1 46.63967393453732 . . . . . . . . . . . bmse001337 5 3 . 2 1.527025439630271 . . . . . . . . . . . bmse001337 5 4 . 1 14.421158929586221 . . . . . . . . . . . bmse001337 5 4 . 2 0.7700963003617617 . . . . . . . . . . . bmse001337 5 5 . 1 21.774522146157416 . . . . . . . . . . . bmse001337 5 5 . 2 1.5401926007235234 . . . . . . . . . . . bmse001337 5 6 . 1 21.774522146157416 . . . . . . . . . . . bmse001337 5 6 . 2 2.013781234635837 . . . . . . . . . . . bmse001337 5 7 . 1 24.059062174606716 . . . . . . . . . . . bmse001337 5 7 . 2 2.0631991790440782 . . . . . . . . . . . bmse001337 5 8 . 1 23.987670298717678 . . . . . . . . . . . bmse001337 5 8 . 2 2.3967703037997077 . . . . . . . . . . . bmse001337 5 9 . 1 26.41499407894506 . . . . . . . . . . . bmse001337 5 9 . 2 1.1654398556276928 . . . . . . . . . . . bmse001337 5 10 . 1 26.34360220305602 . . . . . . . . . . . bmse001337 5 10 . 2 1.8984726976832735 . . . . . . . . . . . bmse001337 5 11 . 1 30.27015537695326 . . . . . . . . . . . bmse001337 5 11 . 2 1.9231816698873943 . . . . . . . . . . . bmse001337 5 12 . 1 30.3415472528423 . . . . . . . . . . . bmse001337 5 12 . 2 2.13320793362242 . . . . . . . . . . . bmse001337 5 13 . 1 30.769898508176542 . . . . . . . . . . . bmse001337 5 13 . 2 1.6596192997101067 . . . . . . . . . . . bmse001337 5 14 . 1 33.26861416429297 . . . . . . . . . . . bmse001337 5 14 . 2 2.0014267485337762 . . . . . . . . . . . bmse001337 5 15 . 1 33.41139791607105 . . . . . . . . . . . bmse001337 5 15 . 2 2.087908151248199 . . . . . . . . . . . bmse001337 5 16 . 1 35.55315419274227 . . . . . . . . . . . bmse001337 5 16 . 2 2.087908151248199 . . . . . . . . . . . bmse001337 5 17 . 1 35.48176231685323 . . . . . . . . . . . bmse001337 5 17 . 2 2.4050066278677478 . . . . . . . . . . . bmse001337 5 18 . 1 36.909599834634044 . . . . . . . . . . . bmse001337 5 18 . 2 2.026135720737897 . . . . . . . . . . . bmse001337 5 19 . 1 40.6933692567532 . . . . . . . . . . . bmse001337 5 19 . 2 2.1785077159966413 . . . . . . . . . . . bmse001337 5 stop_ save_