######################### # 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 bmse001324 _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 . . . . . . bmse001324 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 . . bmse001324 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 . . . bmse001324 1 2 . . . bmse001324 1 3 . . . bmse001324 1 4 . . . bmse001324 1 5 . . . bmse001324 1 6 . . . bmse001324 1 7 . . . bmse001324 1 8 . . . bmse001324 1 9 . . . bmse001324 1 10 . . . bmse001324 1 11 . . . bmse001324 1 12 . . . bmse001324 1 13 . . . bmse001324 1 14 . . . bmse001324 1 15 . . . bmse001324 1 16 . . . bmse001324 1 17 . . . bmse001324 1 18 . . . bmse001324 1 19 . . . bmse001324 1 20 . . . bmse001324 1 21 . . . bmse001324 1 22 . . . bmse001324 1 23 . . . bmse001324 1 24 . . . bmse001324 1 25 . . . bmse001324 1 26 . . . bmse001324 1 27 . . . bmse001324 1 28 . . . bmse001324 1 29 . . . bmse001324 1 30 . . . bmse001324 1 31 . . . bmse001324 1 32 . . . bmse001324 1 33 . . . bmse001324 1 34 . . . bmse001324 1 35 . . . bmse001324 1 36 . . . bmse001324 1 37 . . . bmse001324 1 38 . . . bmse001324 1 39 . . . bmse001324 1 40 . . . bmse001324 1 41 . . . bmse001324 1 42 . . . bmse001324 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 . 0.7327216 . 'relative height' bmse001324 1 2 . 0.3639985 . 'relative height' bmse001324 1 3 . 0.4091671 . 'relative height' bmse001324 1 4 . 0.3646346 . 'relative height' bmse001324 1 5 . 0.3913718 . 'relative height' bmse001324 1 6 . 0.2254449 . 'relative height' bmse001324 1 7 . 0.2257246 . 'relative height' bmse001324 1 8 . 0.2974358 . 'relative height' bmse001324 1 9 . 0.4132664 . 'relative height' bmse001324 1 10 . 0.2226975 . 'relative height' bmse001324 1 11 . 0.248141 . 'relative height' bmse001324 1 12 . 0.2300063 . 'relative height' bmse001324 1 13 . 0.2825574 . 'relative height' bmse001324 1 14 . 0.2826242 . 'relative height' bmse001324 1 15 . 0.2867398 . 'relative height' bmse001324 1 16 . 0.451834 . 'relative height' bmse001324 1 17 . 0.2822783 . 'relative height' bmse001324 1 18 . 0.2306405 . 'relative height' bmse001324 1 19 . 0.2184327 . 'relative height' bmse001324 1 20 . 1.498531 . 'relative height' bmse001324 1 21 . 1.593847 . 'relative height' bmse001324 1 22 . 1.731904 . 'relative height' bmse001324 1 23 . 1.334926 . 'relative height' bmse001324 1 24 . 0.1311976 . 'relative height' bmse001324 1 25 . 0.2110724 . 'relative height' bmse001324 1 26 . 0.4126248 . 'relative height' bmse001324 1 27 . 0.5394326 . 'relative height' bmse001324 1 28 . 0.3701438 . 'relative height' bmse001324 1 29 . 0.1571686 . 'relative height' bmse001324 1 30 . 0.1016533 . 'relative height' bmse001324 1 31 . 0.1758784 . 'relative height' bmse001324 1 32 . 0.3326116 . 'relative height' bmse001324 1 33 . 0.1178921 . 'relative height' bmse001324 1 34 . 0.325879 . 'relative height' bmse001324 1 35 . 0.3028064 . 'relative height' bmse001324 1 36 . 0.1237874 . 'relative height' bmse001324 1 37 . 0.3246297 . 'relative height' bmse001324 1 38 . 0.1725631 . 'relative height' bmse001324 1 39 . 0.0995583 . 'relative height' bmse001324 1 40 . 0.7885996 . 'relative height' bmse001324 1 41 . 1.752054 . 'relative height' bmse001324 1 42 . 0.7185171 . 'relative height' bmse001324 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 8.692139 . . . . . . . . . . . bmse001324 1 2 . 1 8.18014 . . . . . . . . . . . bmse001324 1 3 . 1 8.163082 . . . . . . . . . . . bmse001324 1 4 . 1 8.136574 . . . . . . . . . . . bmse001324 1 5 . 1 8.121358 . . . . . . . . . . . bmse001324 1 6 . 1 7.885684 . . . . . . . . . . . bmse001324 1 7 . 1 7.882942 . . . . . . . . . . . bmse001324 1 8 . 1 7.871972 . . . . . . . . . . . bmse001324 1 9 . 1 7.869 . . . . . . . . . . . bmse001324 1 10 . 1 7.865974 . . . . . . . . . . . bmse001324 1 11 . 1 7.855035 . . . . . . . . . . . bmse001324 1 12 . 1 7.85221 . . . . . . . . . . . bmse001324 1 13 . 1 7.731239 . . . . . . . . . . . bmse001324 1 14 . 1 7.729048 . . . . . . . . . . . bmse001324 1 15 . 1 7.717373 . . . . . . . . . . . bmse001324 1 16 . 1 7.715102 . . . . . . . . . . . bmse001324 1 17 . 1 7.712773 . . . . . . . . . . . bmse001324 1 18 . 1 7.701197 . . . . . . . . . . . bmse001324 1 19 . 1 7.698936 . . . . . . . . . . . bmse001324 1 20 . 1 7.350115 . . . . . . . . . . . bmse001324 1 21 . 1 6.559073 . . . . . . . . . . . bmse001324 1 22 . 1 5.435616 . . . . . . . . . . . bmse001324 1 23 . 1 5.284449 . . . . . . . . . . . bmse001324 1 24 . 1 4.045992 . . . . . . . . . . . bmse001324 1 25 . 1 2.513047 . . . . . . . . . . . bmse001324 1 26 . 1 2.509503 . . . . . . . . . . . bmse001324 1 27 . 1 2.505852 . . . . . . . . . . . bmse001324 1 28 . 1 2.502249 . . . . . . . . . . . bmse001324 1 29 . 1 2.498667 . . . . . . . . . . . bmse001324 1 30 . 1 1.922461 . . . . . . . . . . . bmse001324 1 31 . 1 1.907923 . . . . . . . . . . . bmse001324 1 32 . 1 1.894302 . . . . . . . . . . . bmse001324 1 33 . 1 1.887635 . . . . . . . . . . . bmse001324 1 34 . 1 1.879536 . . . . . . . . . . . bmse001324 1 35 . 1 1.872913 . . . . . . . . . . . bmse001324 1 36 . 1 1.864743 . . . . . . . . . . . bmse001324 1 37 . 1 1.858186 . . . . . . . . . . . bmse001324 1 38 . 1 1.844466 . . . . . . . . . . . bmse001324 1 39 . 1 1.830079 . . . . . . . . . . . bmse001324 1 40 . 1 0.903833 . . . . . . . . . . . bmse001324 1 41 . 1 0.889222 . . . . . . . . . . . bmse001324 1 42 . 1 0.874458 . . . . . . . . . . . bmse001324 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 bmse001324 _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 . . . . . . bmse001324 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 . . bmse001324 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 . . . bmse001324 2 2 . . . bmse001324 2 3 . . . bmse001324 2 4 . . . bmse001324 2 5 . . . bmse001324 2 6 . . . bmse001324 2 7 . . . bmse001324 2 8 . . . bmse001324 2 9 . . . bmse001324 2 10 . . . bmse001324 2 11 . . . bmse001324 2 12 . . . bmse001324 2 13 . . . bmse001324 2 14 . . . bmse001324 2 15 . . . bmse001324 2 16 . . . bmse001324 2 17 . . . bmse001324 2 18 . . . bmse001324 2 19 . . . bmse001324 2 20 . . . bmse001324 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 . 0.1880336 . 'relative height' bmse001324 2 2 . 0.1804107 . 'relative height' bmse001324 2 3 . 0.1742299 . 'relative height' bmse001324 2 4 . 0.2009958 . 'relative height' bmse001324 2 5 . 0.1861471 . 'relative height' bmse001324 2 6 . 0.2112971 . 'relative height' bmse001324 2 7 . 0.2559508 . 'relative height' bmse001324 2 8 . 0.2564407 . 'relative height' bmse001324 2 9 . 0.2183724 . 'relative height' bmse001324 2 10 . 0.2552847 . 'relative height' bmse001324 2 11 . 0.2587552 . 'relative height' bmse001324 2 12 . 0.1800851 . 'relative height' bmse001324 2 13 . 0.2068346 . 'relative height' bmse001324 2 14 . 0.2290125 . 'relative height' bmse001324 2 15 . 0.2822334 . 'relative height' bmse001324 2 16 . 0.4029052 . 'relative height' bmse001324 2 17 . 0.2405482 . 'relative height' bmse001324 2 18 . 0.2321718 . 'relative height' bmse001324 2 19 . 0.2783207 . 'relative height' bmse001324 2 20 . 0.4512865 . 'relative height' bmse001324 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 . 1 172.527512 . . . . . . . . . . . bmse001324 2 2 . 1 156.837585 . . . . . . . . . . . bmse001324 2 3 . 1 152.568985 . . . . . . . . . . . bmse001324 2 4 . 1 150.011017 . . . . . . . . . . . bmse001324 2 5 . 1 147.925232 . . . . . . . . . . . bmse001324 2 6 . 1 145.495804 . . . . . . . . . . . bmse001324 2 7 . 1 131.573929 . . . . . . . . . . . bmse001324 2 8 . 1 130.418213 . . . . . . . . . . . bmse001324 2 9 . 1 129.858414 . . . . . . . . . . . bmse001324 2 10 . 1 129.047684 . . . . . . . . . . . bmse001324 2 11 . 1 128.530228 . . . . . . . . . . . bmse001324 2 12 . 1 127.965393 . . . . . . . . . . . bmse001324 2 13 . 1 127.681686 . . . . . . . . . . . bmse001324 2 14 . 1 119.075829 . . . . . . . . . . . bmse001324 2 15 . 1 96.721222 . . . . . . . . . . . bmse001324 2 16 . 1 72.401955 . . . . . . . . . . . bmse001324 2 17 . 1 65.263779 . . . . . . . . . . . bmse001324 2 18 . 1 50.264141 . . . . . . . . . . . bmse001324 2 19 . 1 30.253435 . . . . . . . . . . . bmse001324 2 20 . 1 7.806581 . . . . . . . . . . . bmse001324 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 . . . . 19 172.527512 1 . 1 1 1 BMET001324 C19 . . . bmse001324 2 2 1 . . . . 18 156.837585 1 . 1 1 1 BMET001324 C18 . . . bmse001324 2 3 1 . . . . 17 152.568985 1 . 1 1 1 BMET001324 C17 . . . bmse001324 2 4 1 . . . . 14 150.011017 1 . 1 1 1 BMET001324 C14 . . . bmse001324 2 5 1 . . . . 15 147.925232 1 . 1 1 1 BMET001324 C15 . . . bmse001324 2 6 1 . . . . 16 145.495804 1 . 1 1 1 BMET001324 C16 . . . bmse001324 2 7 1 . . . . 7 131.573929 1 . 1 1 1 BMET001324 C7 . . . bmse001324 2 9 1 . . . . 12 129.858414 1 . 1 1 1 BMET001324 C12 . . . bmse001324 2 12 1 . . . . 11 127.965393 1 . 1 1 1 BMET001324 C11 . . . bmse001324 2 14 1 . . . . 13 119.075829 1 . 1 1 1 BMET001324 C13 . . . bmse001324 2 15 1 . . . . 8 96.721222 1 . 1 1 1 BMET001324 C8 . . . bmse001324 2 16 1 . . . . 20 72.401955 1 . 1 1 1 BMET001324 C20 . . . bmse001324 2 17 1 . . . . 10 65.263779 1 . 1 1 1 BMET001324 C10 . . . bmse001324 2 18 1 . . . . 9 50.264141 1 . 1 1 1 BMET001324 C9 . . . bmse001324 2 19 1 . . . . 2 30.253435 1 . 1 1 1 BMET001324 C2 . . . bmse001324 2 20 1 . . . . 1 7.806581 1 . 1 1 1 BMET001324 C1 . . . bmse001324 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 bmse001324 _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 . . . . . . bmse001324 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 . . bmse001324 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 . . . bmse001324 3 2 . . . bmse001324 3 3 . . . bmse001324 3 4 . . . bmse001324 3 5 . . . bmse001324 3 6 . . . bmse001324 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 . 14.89021 . 'relative height' bmse001324 3 2 . 14.22625 . 'relative height' bmse001324 3 3 . 14.76684 . 'relative height' bmse001324 3 4 . 14.61798 . 'relative height' bmse001324 3 5 . 12.76095 . 'relative height' bmse001324 3 6 . 15.0 . 'relative height' bmse001324 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 . 1 131.317612 . . . . . . . . . . . bmse001324 3 2 . 1 130.161209 . . . . . . . . . . . bmse001324 3 3 . 1 128.790604 . . . . . . . . . . . bmse001324 3 4 . 1 128.273849 . . . . . . . . . . . bmse001324 3 5 . 1 127.424675 . . . . . . . . . . . bmse001324 3 6 . 1 96.463959 . . . . . . . . . . . bmse001324 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 bmse001324 _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 . . . . . . bmse001324 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 . . bmse001324 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 . . . bmse001324 4 2 . . . bmse001324 4 3 . . . bmse001324 4 4 . . . bmse001324 4 5 . . . bmse001324 4 6 . . . bmse001324 4 7 . . . bmse001324 4 8 . . . bmse001324 4 9 . . . bmse001324 4 10 . . . bmse001324 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 . 6.045815 . 'relative height' bmse001324 4 2 . 5.756286 . 'relative height' bmse001324 4 3 . 5.931603 . 'relative height' bmse001324 4 4 . 5.530463 . 'relative height' bmse001324 4 5 . 4.889636 . 'relative height' bmse001324 4 6 . 6.324308 . 'relative height' bmse001324 4 7 . -8.096742 . 'relative height' bmse001324 4 8 . -7.822689 . 'relative height' bmse001324 4 9 . -8.61107 . 'relative height' bmse001324 4 10 . 15.0 . 'relative height' bmse001324 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 . 1 131.315643 . . . . . . . . . . . bmse001324 4 2 . 1 130.159225 . . . . . . . . . . . bmse001324 4 3 . 1 128.787994 . . . . . . . . . . . bmse001324 4 4 . 1 128.271957 . . . . . . . . . . . bmse001324 4 5 . 1 127.422249 . . . . . . . . . . . bmse001324 4 6 . 1 96.462341 . . . . . . . . . . . bmse001324 4 7 . 1 65.005013 . . . . . . . . . . . bmse001324 4 8 . 1 50.004551 . . . . . . . . . . . bmse001324 4 9 . 1 29.993792 . . . . . . . . . . . bmse001324 4 10 . 1 7.547632 . . . . . . . . . . . bmse001324 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 bmse001324 _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 . . . . . . bmse001324 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001324 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 . . bmse001324 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 . . . bmse001324 5 2 . . . bmse001324 5 3 . . . bmse001324 5 4 . . . bmse001324 5 5 . . . bmse001324 5 6 . . . bmse001324 5 7 . . . bmse001324 5 8 . . . bmse001324 5 9 . . . bmse001324 5 10 . . . bmse001324 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 . 159040.568359375 . 'relative height' bmse001324 5 2 . 115970.9365234375 . 'relative height' bmse001324 5 3 . 155970.431640625 . 'relative height' bmse001324 5 4 . 144257.017578125 . 'relative height' bmse001324 5 5 . 88162.611328125 . 'relative height' bmse001324 5 6 . 218111.5556640625 . 'relative height' bmse001324 5 7 . 467044.8701171875 . 'relative height' bmse001324 5 8 . 395531.16015625 . 'relative height' bmse001324 5 9 . 128939.3173828125 . 'relative height' bmse001324 5 10 . 144328.0693359375 . 'relative height' bmse001324 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 . 1 131.26802199176942 . . . . . . . . . . . bmse001324 5 1 . 2 8.683629106550733 . . . . . . . . . . . bmse001324 5 2 . 1 130.07648170137514 . . . . . . . . . . . bmse001324 5 2 . 2 7.8658882489831745 . . . . . . . . . . . bmse001324 5 3 . 1 128.72606937226163 . . . . . . . . . . . bmse001324 5 3 . 2 8.170918568869485 . . . . . . . . . . . bmse001324 5 4 . 1 128.20973524642412 . . . . . . . . . . . bmse001324 5 4 . 2 8.122243517823797 . . . . . . . . . . . bmse001324 5 5 . 1 127.3359390334683 . . . . . . . . . . . bmse001324 5 5 . 2 7.716618092443064 . . . . . . . . . . . bmse001324 5 6 . 1 96.4338192237282 . . . . . . . . . . . bmse001324 5 6 . 2 7.34408633813141 . . . . . . . . . . . bmse001324 5 7 . 1 64.9867079900271 . . . . . . . . . . . bmse001324 5 7 . 2 5.426262508721363 . . . . . . . . . . . bmse001324 5 8 . 1 50.012012821506616 . . . . . . . . . . . bmse001324 5 8 . 2 5.278789172247403 . . . . . . . . . . . bmse001324 5 9 . 1 29.977042115931958 . . . . . . . . . . . bmse001324 5 9 . 2 1.8742710564633827 . . . . . . . . . . . bmse001324 5 10 . 1 7.604239195026765 . . . . . . . . . . . bmse001324 5 10 . 2 0.8920809355282446 . . . . . . . . . . . bmse001324 5 stop_ save_