######################### # 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 bmse001315 _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.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 . . . . . . bmse001315 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 . . bmse001315 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 . . . bmse001315 1 2 . . . bmse001315 1 3 . . . bmse001315 1 4 . . . bmse001315 1 5 . . . bmse001315 1 6 . . . bmse001315 1 7 . . . bmse001315 1 8 . . . bmse001315 1 9 . . . bmse001315 1 10 . . . bmse001315 1 11 . . . bmse001315 1 12 . . . bmse001315 1 13 . . . bmse001315 1 14 . . . bmse001315 1 15 . . . bmse001315 1 16 . . . bmse001315 1 17 . . . bmse001315 1 18 . . . bmse001315 1 19 . . . bmse001315 1 20 . . . bmse001315 1 21 . . . bmse001315 1 22 . . . bmse001315 1 23 . . . bmse001315 1 24 . . . bmse001315 1 25 . . . bmse001315 1 26 . . . bmse001315 1 27 . . . bmse001315 1 28 . . . bmse001315 1 29 . . . bmse001315 1 30 . . . bmse001315 1 31 . . . bmse001315 1 32 . . . bmse001315 1 33 . . . bmse001315 1 34 . . . bmse001315 1 35 . . . bmse001315 1 36 . . . bmse001315 1 37 . . . bmse001315 1 38 . . . bmse001315 1 39 . . . bmse001315 1 40 . . . bmse001315 1 41 . . . bmse001315 1 42 . . . bmse001315 1 43 . . . bmse001315 1 44 . . . bmse001315 1 45 . . . bmse001315 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 . 0.08956834 . 'relative height' bmse001315 1 2 . 0.7249564 . 'relative height' bmse001315 1 3 . 0.1280034 . 'relative height' bmse001315 1 4 . 0.4971793 . 'relative height' bmse001315 1 5 . 0.1678192 . 'relative height' bmse001315 1 6 . 0.1992751 . 'relative height' bmse001315 1 7 . 0.5075878 . 'relative height' bmse001315 1 8 . 0.1003793 . 'relative height' bmse001315 1 9 . 0.5820726 . 'relative height' bmse001315 1 10 . 0.1870124 . 'relative height' bmse001315 1 11 . 0.198795 . 'relative height' bmse001315 1 12 . 0.5284572 . 'relative height' bmse001315 1 13 . 0.2247678 . 'relative height' bmse001315 1 14 . 0.3406987 . 'relative height' bmse001315 1 15 . 0.4493714 . 'relative height' bmse001315 1 16 . 0.2856337 . 'relative height' bmse001315 1 17 . 0.1905578 . 'relative height' bmse001315 1 18 . 0.2082907 . 'relative height' bmse001315 1 19 . 0.2022493 . 'relative height' bmse001315 1 20 . 0.1992715 . 'relative height' bmse001315 1 21 . 0.1286971 . 'relative height' bmse001315 1 22 . 0.1377396 . 'relative height' bmse001315 1 23 . 0.1080798 . 'relative height' bmse001315 1 24 . 0.08240739 . 'relative height' bmse001315 1 25 . 0.0752046 . 'relative height' bmse001315 1 26 . 0.2145123 . 'relative height' bmse001315 1 27 . 0.2379826 . 'relative height' bmse001315 1 28 . 0.2349055 . 'relative height' bmse001315 1 29 . 0.2359057 . 'relative height' bmse001315 1 30 . 0.248995 . 'relative height' bmse001315 1 31 . 0.197035 . 'relative height' bmse001315 1 32 . 0.2301089 . 'relative height' bmse001315 1 33 . 0.1910023 . 'relative height' bmse001315 1 34 . 0.092334 . 'relative height' bmse001315 1 35 . 0.1670643 . 'relative height' bmse001315 1 36 . 0.2105027 . 'relative height' bmse001315 1 37 . 0.1430485 . 'relative height' bmse001315 1 38 . 0.07868707 . 'relative height' bmse001315 1 39 . 0.1542303 . 'relative height' bmse001315 1 40 . 0.1586336 . 'relative height' bmse001315 1 41 . 0.08680458 . 'relative height' bmse001315 1 42 . 0.9747263 . 'relative height' bmse001315 1 43 . 1.022141 . 'relative height' bmse001315 1 44 . 0.2547305 . 'relative height' bmse001315 1 45 . 1.383241 . 'relative height' bmse001315 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 9.422023 . . . . . . . . . . . bmse001315 1 2 . 1 9.413627 . . . . . . . . . . . bmse001315 1 3 . 1 7.22663 . . . . . . . . . . . bmse001315 1 4 . 1 7.221123 . . . . . . . . . . . bmse001315 1 5 . 1 7.217234 . . . . . . . . . . . bmse001315 1 6 . 1 7.207956 . . . . . . . . . . . bmse001315 1 7 . 1 7.203942 . . . . . . . . . . . bmse001315 1 8 . 1 6.706073 . . . . . . . . . . . bmse001315 1 9 . 1 6.70061 . . . . . . . . . . . bmse001315 1 10 . 1 6.696733 . . . . . . . . . . . bmse001315 1 11 . 1 6.687247 . . . . . . . . . . . bmse001315 1 12 . 1 6.683447 . . . . . . . . . . . bmse001315 1 13 . 1 6.201377 . . . . . . . . . . . bmse001315 1 14 . 1 6.168773 . . . . . . . . . . . bmse001315 1 15 . 1 6.055537 . . . . . . . . . . . bmse001315 1 16 . 1 6.022943 . . . . . . . . . . . bmse001315 1 17 . 1 5.909569 . . . . . . . . . . . bmse001315 1 18 . 1 5.888142 . . . . . . . . . . . bmse001315 1 19 . 1 5.874541 . . . . . . . . . . . bmse001315 1 20 . 1 5.853172 . . . . . . . . . . . bmse001315 1 21 . 1 5.101415 . . . . . . . . . . . bmse001315 1 22 . 1 5.098703 . . . . . . . . . . . bmse001315 1 23 . 1 5.096027 . . . . . . . . . . . bmse001315 1 24 . 1 5.086907 . . . . . . . . . . . bmse001315 1 25 . 1 5.084732 . . . . . . . . . . . bmse001315 1 26 . 1 5.031325 . . . . . . . . . . . bmse001315 1 27 . 1 5.028425 . . . . . . . . . . . bmse001315 1 28 . 1 5.009916 . . . . . . . . . . . bmse001315 1 29 . 1 5.00703 . . . . . . . . . . . bmse001315 1 30 . 1 5.00048 . . . . . . . . . . . bmse001315 1 31 . 1 4.997549 . . . . . . . . . . . bmse001315 1 32 . 1 4.965462 . . . . . . . . . . . bmse001315 1 33 . 1 4.962562 . . . . . . . . . . . bmse001315 1 34 . 1 2.510908 . . . . . . . . . . . bmse001315 1 35 . 1 2.507442 . . . . . . . . . . . bmse001315 1 36 . 1 2.503788 . . . . . . . . . . . bmse001315 1 37 . 1 2.500233 . . . . . . . . . . . bmse001315 1 38 . 1 1.913211 . . . . . . . . . . . bmse001315 1 39 . 1 1.898582 . . . . . . . . . . . bmse001315 1 40 . 1 1.881045 . . . . . . . . . . . bmse001315 1 41 . 1 1.865973 . . . . . . . . . . . bmse001315 1 42 . 1 1.626224 . . . . . . . . . . . bmse001315 1 43 . 1 1.531122 . . . . . . . . . . . bmse001315 1 44 . 1 1.451054 . . . . . . . . . . . bmse001315 1 45 . 1 1.145587 . . . . . . . . . . . bmse001315 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 bmse001315 _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.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 . . . . . . bmse001315 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 . . bmse001315 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 . . . bmse001315 2 2 . . . bmse001315 2 3 . . . bmse001315 2 4 . . . bmse001315 2 5 . . . bmse001315 2 6 . . . bmse001315 2 7 . . . bmse001315 2 8 . . . bmse001315 2 9 . . . bmse001315 2 10 . . . bmse001315 2 11 . . . bmse001315 2 12 . . . bmse001315 2 13 . . . bmse001315 2 14 . . . bmse001315 2 15 . . . bmse001315 2 16 . . . bmse001315 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 . 0.1900593 . 'relative height' bmse001315 2 2 . 0.353569 . 'relative height' bmse001315 2 3 . 0.3148938 . 'relative height' bmse001315 2 4 . 0.201318 . 'relative height' bmse001315 2 5 . 0.2130971 . 'relative height' bmse001315 2 6 . 0.6279248 . 'relative height' bmse001315 2 7 . 0.3106638 . 'relative height' bmse001315 2 8 . 0.3482997 . 'relative height' bmse001315 2 9 . 0.7507585 . 'relative height' bmse001315 2 10 . 0.277424 . 'relative height' bmse001315 2 11 . 0.348394 . 'relative height' bmse001315 2 12 . 0.265531 . 'relative height' bmse001315 2 13 . 0.494173 . 'relative height' bmse001315 2 14 . 0.2732614 . 'relative height' bmse001315 2 15 . 0.3054562 . 'relative height' bmse001315 2 16 . 0.429235 . 'relative height' bmse001315 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 . 1 156.645355 . . . . . . . . . . . bmse001315 2 2 . 1 145.906555 . . . . . . . . . . . bmse001315 2 3 . 1 134.001953 . . . . . . . . . . . bmse001315 2 4 . 1 130.545547 . . . . . . . . . . . bmse001315 2 5 . 1 128.309952 . . . . . . . . . . . bmse001315 2 6 . 1 127.173172 . . . . . . . . . . . bmse001315 2 7 . 1 126.489586 . . . . . . . . . . . bmse001315 2 8 . 1 124.707298 . . . . . . . . . . . bmse001315 2 9 . 1 115.334724 . . . . . . . . . . . bmse001315 2 10 . 1 111.849403 . . . . . . . . . . . bmse001315 2 11 . 1 42.106377 . . . . . . . . . . . bmse001315 2 12 . 1 40.930534 . . . . . . . . . . . bmse001315 2 13 . 1 25.501995 . . . . . . . . . . . bmse001315 2 14 . 1 22.978689 . . . . . . . . . . . bmse001315 2 15 . 1 22.863375 . . . . . . . . . . . bmse001315 2 16 . 1 17.488844 . . . . . . . . . . . bmse001315 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 . . . . 17 156.645355 1 . 1 1 1 BMET001315 C17 . . . bmse001315 2 2 1 . . . . 5 145.906555 1 . 1 1 1 BMET001315 C5 . . . bmse001315 2 3 1 . . . . 14 134.001953 1 . 1 1 1 BMET001315 C14 . . . bmse001315 2 4 1 . . . . 15 130.545547 1 . 1 1 1 BMET001315 C15 . . . bmse001315 2 5 1 . . . . 16 128.309952 1 . 1 1 1 BMET001315 C16 . . . bmse001315 2 6 1 . . . . 8 127.173172 1 . 1 1 1 BMET001315 C8 . . . bmse001315 2 7 1 . . . . 12 126.489586 1 . 1 1 1 BMET001315 C12 . . . bmse001315 2 8 1 . . . . 7 124.707298 1 . 1 1 1 BMET001315 C7 . . . bmse001315 2 9 1 . . . . 10 115.334724 1 . 1 1 1 BMET001315 C10 . . . bmse001315 2 10 1 . . . . 1 111.849403 1 . 1 1 1 BMET001315 C1 . . . bmse001315 2 11 1 . . . . 18 42.106377 1 . 1 1 1 BMET001315 C18 . . . bmse001315 2 12 1 . . . . 13 40.930534 1 . 1 1 1 BMET001315 C13 . . . bmse001315 2 13 1 . . . . 2 25.501995 1 . 1 1 1 BMET001315 C2 . . . bmse001315 2 14 1 . . . . 4 22.978689 1 . 1 1 1 BMET001315 C4 . . . bmse001315 2 15 1 . . . . 6 22.863375 1 . 1 1 1 BMET001315 C6 . . . bmse001315 2 16 1 . . . . 3 17.488844 1 . 1 1 1 BMET001315 C3 . . . bmse001315 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 bmse001315 _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.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 . . . . . . bmse001315 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 . . bmse001315 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 . . . bmse001315 3 2 . . . bmse001315 3 3 . . . bmse001315 3 4 . . . bmse001315 3 5 . . . bmse001315 3 6 . . . bmse001315 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 . 7.549124 . 'relative height' bmse001315 3 2 . 6.704255 . 'relative height' bmse001315 3 3 . 15.0 . 'relative height' bmse001315 3 4 . 6.92362 . 'relative height' bmse001315 3 5 . 7.468729 . 'relative height' bmse001315 3 6 . 14.88206 . 'relative height' bmse001315 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 . 1 145.647552 . . . . . . . . . . . bmse001315 3 2 . 1 133.744171 . . . . . . . . . . . bmse001315 3 3 . 1 126.915596 . . . . . . . . . . . bmse001315 3 4 . 1 126.230492 . . . . . . . . . . . bmse001315 3 5 . 1 124.45015 . . . . . . . . . . . bmse001315 3 6 . 1 115.075478 . . . . . . . . . . . bmse001315 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 bmse001315 _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.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 . . . . . . bmse001315 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 . . bmse001315 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 . . . bmse001315 4 2 . . . bmse001315 4 3 . . . bmse001315 4 4 . . . bmse001315 4 5 . . . bmse001315 4 6 . . . bmse001315 4 7 . . . bmse001315 4 8 . . . bmse001315 4 9 . . . bmse001315 4 10 . . . bmse001315 4 11 . . . bmse001315 4 12 . . . bmse001315 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 . 8.660906 . 'relative height' bmse001315 4 2 . 6.490788 . 'relative height' bmse001315 4 3 . 15.0 . 'relative height' bmse001315 4 4 . 7.363132 . 'relative height' bmse001315 4 5 . 5.758335 . 'relative height' bmse001315 4 6 . 10.74833 . 'relative height' bmse001315 4 7 . -9.018383 . 'relative height' bmse001315 4 8 . -6.373847 . 'relative height' bmse001315 4 9 . 11.41227 . 'relative height' bmse001315 4 10 . 6.440823 . 'relative height' bmse001315 4 11 . -7.009385 . 'relative height' bmse001315 4 12 . 8.241181 . 'relative height' bmse001315 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 . 1 145.647125 . . . . . . . . . . . bmse001315 4 2 . 1 133.744644 . . . . . . . . . . . bmse001315 4 3 . 1 126.915764 . . . . . . . . . . . bmse001315 4 4 . 1 126.22953 . . . . . . . . . . . bmse001315 4 5 . 1 124.451103 . . . . . . . . . . . bmse001315 4 6 . 1 115.074875 . . . . . . . . . . . bmse001315 4 7 . 1 111.588814 . . . . . . . . . . . bmse001315 4 8 . 1 40.673229 . . . . . . . . . . . bmse001315 4 9 . 1 25.245728 . . . . . . . . . . . bmse001315 4 10 . 1 22.718983 . . . . . . . . . . . bmse001315 4 11 . 1 22.606703 . . . . . . . . . . . bmse001315 4 12 . 1 17.232071 . . . . . . . . . . . bmse001315 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 bmse001315 _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.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 . . . . . . bmse001315 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001315 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 . . bmse001315 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 . . . bmse001315 5 2 . . . bmse001315 5 3 . . . bmse001315 5 4 . . . bmse001315 5 5 . . . bmse001315 5 6 . . . bmse001315 5 7 . . . bmse001315 5 8 . . . bmse001315 5 9 . . . bmse001315 5 10 . . . bmse001315 5 11 . . . bmse001315 5 12 . . . bmse001315 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 . 35758.9052734375 . 'relative height' bmse001315 5 2 . 37352.3818359375 . 'relative height' bmse001315 5 3 . 248564.53125 . 'relative height' bmse001315 5 4 . 44149.4228515625 . 'relative height' bmse001315 5 5 . 106973.1640625 . 'relative height' bmse001315 5 6 . 283106.111328125 . 'relative height' bmse001315 5 7 . 170691.05078125 . 'relative height' bmse001315 5 8 . 186677.85546875 . 'relative height' bmse001315 5 9 . 411930.4443359375 . 'relative height' bmse001315 5 10 . 285289.494140625 . 'relative height' bmse001315 5 11 . 163551.267578125 . 'relative height' bmse001315 5 12 . 210613.361328125 . 'relative height' bmse001315 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 . 1 145.53181857326328 . . . . . . . . . . . bmse001315 5 1 . 2 5.890566256209626 . . . . . . . . . . . bmse001315 5 2 . 1 133.64959751738624 . . . . . . . . . . . bmse001315 5 2 . 2 6.053406429157728 . . . . . . . . . . . bmse001315 5 3 . 1 126.81919470341585 . . . . . . . . . . . bmse001315 5 3 . 2 7.221587325023183 . . . . . . . . . . . bmse001315 5 4 . 1 126.18645460154563 . . . . . . . . . . . bmse001315 5 4 . 2 6.197285202657101 . . . . . . . . . . . bmse001315 5 5 . 1 124.42382146062147 . . . . . . . . . . . bmse001315 5 5 . 2 5.11121611813829 . . . . . . . . . . . bmse001315 5 6 . 1 115.06830709725472 . . . . . . . . . . . bmse001315 5 6 . 2 6.701715393571051 . . . . . . . . . . . bmse001315 5 7 . 1 111.67862798009286 . . . . . . . . . . . bmse001315 5 7 . 2 5.023712921755258 . . . . . . . . . . . bmse001315 5 8 . 1 40.67124289312979 . . . . . . . . . . . bmse001315 5 8 . 2 1.446922900373679 . . . . . . . . . . . bmse001315 5 9 . 1 25.260654765654827 . . . . . . . . . . . bmse001315 5 9 . 2 1.6392631046529598 . . . . . . . . . . . bmse001315 5 10 . 1 22.718702084834216 . . . . . . . . . . . bmse001315 5 10 . 2 1.1584125939547583 . . . . . . . . . . . bmse001315 5 11 . 1 22.48039402100728 . . . . . . . . . . . bmse001315 5 11 . 2 1.8971738331183587 . . . . . . . . . . . bmse001315 5 12 . 1 17.237616616814773 . . . . . . . . . . . bmse001315 5 12 . 2 1.5430930025133194 . . . . . . . . . . . bmse001315 5 stop_ save_