######################### # 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 bmse001342 _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 . . . . . . bmse001342 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 . . bmse001342 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 . . . bmse001342 1 2 . . . bmse001342 1 3 . . . bmse001342 1 4 . . . bmse001342 1 5 . . . bmse001342 1 6 . . . bmse001342 1 7 . . . bmse001342 1 8 . . . bmse001342 1 9 . . . bmse001342 1 10 . . . bmse001342 1 11 . . . bmse001342 1 12 . . . bmse001342 1 13 . . . bmse001342 1 14 . . . bmse001342 1 15 . . . bmse001342 1 16 . . . bmse001342 1 17 . . . bmse001342 1 18 . . . bmse001342 1 19 . . . bmse001342 1 20 . . . bmse001342 1 21 . . . bmse001342 1 22 . . . bmse001342 1 23 . . . bmse001342 1 24 . . . bmse001342 1 25 . . . bmse001342 1 26 . . . bmse001342 1 27 . . . bmse001342 1 28 . . . bmse001342 1 29 . . . bmse001342 1 30 . . . bmse001342 1 31 . . . bmse001342 1 32 . . . bmse001342 1 33 . . . bmse001342 1 34 . . . bmse001342 1 35 . . . bmse001342 1 36 . . . bmse001342 1 37 . . . bmse001342 1 38 . . . bmse001342 1 39 . . . bmse001342 1 40 . . . bmse001342 1 41 . . . bmse001342 1 42 . . . bmse001342 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 . 0.3094694 . 'relative height' bmse001342 1 2 . 0.5852338 . 'relative height' bmse001342 1 3 . 0.2600742 . 'relative height' bmse001342 1 4 . 0.2588417 . 'relative height' bmse001342 1 5 . 0.05880753 . 'relative height' bmse001342 1 6 . 0.6759871 . 'relative height' bmse001342 1 7 . 0.2476914 . 'relative height' bmse001342 1 8 . 0.2378478 . 'relative height' bmse001342 1 9 . 0.3126424 . 'relative height' bmse001342 1 10 . 0.133899 . 'relative height' bmse001342 1 11 . 0.2116962 . 'relative height' bmse001342 1 12 . 0.2058644 . 'relative height' bmse001342 1 13 . 0.07577049 . 'relative height' bmse001342 1 14 . 1.4617 . 'relative height' bmse001342 1 15 . 0.2564372 . 'relative height' bmse001342 1 16 . 0.08244984 . 'relative height' bmse001342 1 17 . 0.4785658 . 'relative height' bmse001342 1 18 . 0.4388505 . 'relative height' bmse001342 1 19 . 0.09200272 . 'relative height' bmse001342 1 20 . 1.263324 . 'relative height' bmse001342 1 21 . 0.2655846 . 'relative height' bmse001342 1 22 . 2.250595 . 'relative height' bmse001342 1 23 . 0.1433662 . 'relative height' bmse001342 1 24 . 0.2578623 . 'relative height' bmse001342 1 25 . 0.167002 . 'relative height' bmse001342 1 26 . 0.1785972 . 'relative height' bmse001342 1 27 . 0.1071901 . 'relative height' bmse001342 1 28 . 0.08907095 . 'relative height' bmse001342 1 29 . 0.08944636 . 'relative height' bmse001342 1 30 . 0.096085 . 'relative height' bmse001342 1 31 . 0.1798872 . 'relative height' bmse001342 1 32 . 0.1736943 . 'relative height' bmse001342 1 33 . 0.1101501 . 'relative height' bmse001342 1 34 . 0.1734009 . 'relative height' bmse001342 1 35 . 0.1815996 . 'relative height' bmse001342 1 36 . 0.1538086 . 'relative height' bmse001342 1 37 . 0.9756584 . 'relative height' bmse001342 1 38 . 0.9471578 . 'relative height' bmse001342 1 39 . 0.1067848 . 'relative height' bmse001342 1 40 . 0.07461687 . 'relative height' bmse001342 1 41 . 0.05806515 . 'relative height' bmse001342 1 42 . 0.05521158 . 'relative height' bmse001342 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 7.91286 . . . . . . . . . . . bmse001342 1 2 . 1 7.899286 . . . . . . . . . . . bmse001342 1 3 . 1 7.660827 . . . . . . . . . . . bmse001342 1 4 . 1 7.646822 . . . . . . . . . . . bmse001342 1 5 . 1 6.144997 . . . . . . . . . . . bmse001342 1 6 . 1 5.548592 . . . . . . . . . . . bmse001342 1 7 . 1 5.485183 . . . . . . . . . . . bmse001342 1 8 . 1 5.473963 . . . . . . . . . . . bmse001342 1 9 . 1 5.295228 . . . . . . . . . . . bmse001342 1 10 . 1 4.926733 . . . . . . . . . . . bmse001342 1 11 . 1 4.21934 . . . . . . . . . . . bmse001342 1 12 . 1 4.206431 . . . . . . . . . . . bmse001342 1 13 . 1 4.194045 . . . . . . . . . . . bmse001342 1 14 . 1 3.986315 . . . . . . . . . . . bmse001342 1 15 . 1 3.593979 . . . . . . . . . . . bmse001342 1 16 . 1 2.957512 . . . . . . . . . . . bmse001342 1 17 . 1 2.920233 . . . . . . . . . . . bmse001342 1 18 . 1 2.911585 . . . . . . . . . . . bmse001342 1 19 . 1 2.874915 . . . . . . . . . . . bmse001342 1 20 . 1 2.508438 . . . . . . . . . . . bmse001342 1 21 . 1 2.319291 . . . . . . . . . . . bmse001342 1 22 . 1 2.283114 . . . . . . . . . . . bmse001342 1 23 . 1 2.184757 . . . . . . . . . . . bmse001342 1 24 . 1 2.155761 . . . . . . . . . . . bmse001342 1 25 . 1 2.108467 . . . . . . . . . . . bmse001342 1 26 . 1 2.098613 . . . . . . . . . . . bmse001342 1 27 . 1 2.080565 . . . . . . . . . . . bmse001342 1 28 . 1 2.070575 . . . . . . . . . . . bmse001342 1 29 . 1 1.913463 . . . . . . . . . . . bmse001342 1 30 . 1 1.907393 . . . . . . . . . . . bmse001342 1 31 . 1 1.888317 . . . . . . . . . . . bmse001342 1 32 . 1 1.882567 . . . . . . . . . . . bmse001342 1 33 . 1 1.863114 . . . . . . . . . . . bmse001342 1 34 . 1 1.702424 . . . . . . . . . . . bmse001342 1 35 . 1 1.69658 . . . . . . . . . . . bmse001342 1 36 . 1 1.679146 . . . . . . . . . . . bmse001342 1 37 . 1 1.17023 . . . . . . . . . . . bmse001342 1 38 . 1 1.157446 . . . . . . . . . . . bmse001342 1 39 . 1 1.137104 . . . . . . . . . . . bmse001342 1 40 . 1 1.123911 . . . . . . . . . . . bmse001342 1 41 . 1 1.087476 . . . . . . . . . . . bmse001342 1 42 . 1 1.074587 . . . . . . . . . . . bmse001342 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 bmse001342 _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 . . . . . . bmse001342 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 . . bmse001342 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 . . . bmse001342 2 2 . . . bmse001342 2 3 . . . bmse001342 2 4 . . . bmse001342 2 5 . . . bmse001342 2 6 . . . bmse001342 2 7 . . . bmse001342 2 8 . . . bmse001342 2 9 . . . bmse001342 2 10 . . . bmse001342 2 11 . . . bmse001342 2 12 . . . bmse001342 2 13 . . . bmse001342 2 14 . . . bmse001342 2 15 . . . bmse001342 2 16 . . . bmse001342 2 17 . . . bmse001342 2 18 . . . bmse001342 2 19 . . . bmse001342 2 20 . . . bmse001342 2 21 . . . bmse001342 2 22 . . . bmse001342 2 23 . . . bmse001342 2 24 . . . bmse001342 2 25 . . . bmse001342 2 26 . . . bmse001342 2 27 . . . bmse001342 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 . 0.08621659 . 'relative height' bmse001342 2 2 . 0.07216996 . 'relative height' bmse001342 2 3 . 0.06890122 . 'relative height' bmse001342 2 4 . 0.08609484 . 'relative height' bmse001342 2 5 . 0.08246528 . 'relative height' bmse001342 2 6 . 0.07395704 . 'relative height' bmse001342 2 7 . 0.05335875 . 'relative height' bmse001342 2 8 . 0.07036251 . 'relative height' bmse001342 2 9 . 0.07061402 . 'relative height' bmse001342 2 10 . 0.07370254 . 'relative height' bmse001342 2 11 . 0.08577961 . 'relative height' bmse001342 2 12 . 0.06229966 . 'relative height' bmse001342 2 13 . 0.06137077 . 'relative height' bmse001342 2 14 . 0.07862968 . 'relative height' bmse001342 2 15 . 0.07987251 . 'relative height' bmse001342 2 16 . 0.08240923 . 'relative height' bmse001342 2 17 . 0.1217335 . 'relative height' bmse001342 2 18 . 0.0794011 . 'relative height' bmse001342 2 19 . 0.09942227 . 'relative height' bmse001342 2 20 . 0.09558469 . 'relative height' bmse001342 2 21 . 0.1348066 . 'relative height' bmse001342 2 22 . 0.08645742 . 'relative height' bmse001342 2 23 . 0.06166346 . 'relative height' bmse001342 2 24 . 0.06125205 . 'relative height' bmse001342 2 25 . 0.0579205 . 'relative height' bmse001342 2 26 . 0.1722543 . 'relative height' bmse001342 2 27 . 0.1572138 . 'relative height' bmse001342 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 . 1 211.952744 . . . . . . . . . . . bmse001342 2 2 . 1 186.579865 . . . . . . . . . . . bmse001342 2 3 . 1 186.500702 . . . . . . . . . . . bmse001342 2 4 . 1 160.825134 . . . . . . . . . . . bmse001342 2 5 . 1 156.090973 . . . . . . . . . . . bmse001342 2 6 . 1 154.486221 . . . . . . . . . . . bmse001342 2 7 . 1 136.325836 . . . . . . . . . . . bmse001342 2 8 . 1 135.377853 . . . . . . . . . . . bmse001342 2 9 . 1 134.743057 . . . . . . . . . . . bmse001342 2 10 . 1 134.587433 . . . . . . . . . . . bmse001342 2 11 . 1 119.963585 . . . . . . . . . . . bmse001342 2 12 . 1 119.765335 . . . . . . . . . . . bmse001342 2 13 . 1 119.03775 . . . . . . . . . . . bmse001342 2 14 . 1 110.716972 . . . . . . . . . . . bmse001342 2 15 . 1 110.661888 . . . . . . . . . . . bmse001342 2 16 . 1 99.22303 . . . . . . . . . . . bmse001342 2 17 . 1 75.001129 . . . . . . . . . . . bmse001342 2 18 . 1 70.058098 . . . . . . . . . . . bmse001342 2 19 . 1 66.154327 . . . . . . . . . . . bmse001342 2 20 . 1 66.123695 . . . . . . . . . . . bmse001342 2 21 . 1 56.641914 . . . . . . . . . . . bmse001342 2 22 . 1 46.576794 . . . . . . . . . . . bmse001342 2 23 . 1 35.92252 . . . . . . . . . . . bmse001342 2 24 . 1 31.5256 . . . . . . . . . . . bmse001342 2 25 . 1 28.246967 . . . . . . . . . . . bmse001342 2 26 . 1 24.206705 . . . . . . . . . . . bmse001342 2 27 . 1 16.761679 . . . . . . . . . . . bmse001342 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 . . . . 11 211.952744 1 . 1 1 1 BMET001342 C11 . . . bmse001342 2 4 1 . . . . 15 160.825134 1 . 1 1 1 BMET001342 C15 . . . bmse001342 2 5 1 . . . . 26 156.090973 1 . 1 1 1 BMET001342 C26 . . . bmse001342 2 6 1 . . . . 24 154.486221 1 . 1 1 1 BMET001342 C24 . . . bmse001342 2 7 1 . . . . 4 136.325836 1 . 1 1 1 BMET001342 C4 . . . bmse001342 2 8 1 . . . . 19 135.377853 1 . 1 1 1 BMET001342 C19 . . . bmse001342 2 9 1 . . . . 12 134.743057 1 . 1 1 1 BMET001342 C12 . . . bmse001342 2 10 1 . . . . 13 134.587433 1 . 1 1 1 BMET001342 C13 . . . bmse001342 2 11 1 . . . . 18 119.963585 1 . 1 1 1 BMET001342 C18 . . . bmse001342 2 12 1 . . . . 5 119.765335 1 . 1 1 1 BMET001342 C5 . . . bmse001342 2 13 1 . . . . 6 119.03775 1 . 1 1 1 BMET001342 C6 . . . bmse001342 2 14 1 . . . . 21 110.716972 1 . 1 1 1 BMET001342 C21 . . . bmse001342 2 15 1 . . . . 20 110.661888 1 . 1 1 1 BMET001342 C20 . . . bmse001342 2 16 1 . . . . 22 99.22303 1 . 1 1 1 BMET001342 C22 . . . bmse001342 2 17 1 . . . . 27 75.001129 1 . 1 1 1 BMET001342 C27 . . . bmse001342 2 18 1 . . . . 16 70.058098 1 . 1 1 1 BMET001342 C16 . . . bmse001342 2 19 1 . . . . 10 66.154327 1 . 1 1 1 BMET001342 C10 . . . bmse001342 2 20 1 . . . . 17 66.123695 1 . 1 1 1 BMET001342 C17 . . . bmse001342 2 21 1 . . . . 3 56.641914 1 . 1 1 1 BMET001342 C3 . . . bmse001342 2 22 1 . . . . 14 46.576794 1 . 1 1 1 BMET001342 C14 . . . bmse001342 2 23 1 . . . . 9 35.92252 1 . 1 1 1 BMET001342 C9 . . . bmse001342 2 24 1 . . . . 8 31.5256 1 . 1 1 1 BMET001342 C8 . . . bmse001342 2 25 1 . . . . 7 28.246967 1 . 1 1 1 BMET001342 C7 . . . bmse001342 2 26 1 . . . . 2 24.206705 1 . 1 1 1 BMET001342 C2 . . . bmse001342 2 27 1 . . . . 1 16.761679 1 . 1 1 1 BMET001342 C1 . . . bmse001342 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 bmse001342 _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 . . . . . . bmse001342 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 . . bmse001342 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 . . . bmse001342 3 2 . . . bmse001342 3 3 . . . bmse001342 3 4 . . . bmse001342 3 5 . . . bmse001342 3 6 . . . bmse001342 3 7 . . . bmse001342 3 8 . . . bmse001342 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 . 8.378114 . 'relative height' bmse001342 3 2 . 9.818243 . 'relative height' bmse001342 3 3 . 8.988645 . 'relative height' bmse001342 3 4 . 12.41044 . 'relative height' bmse001342 3 5 . 12.58118 . 'relative height' bmse001342 3 6 . 15.0 . 'relative height' bmse001342 3 7 . 14.97672 . 'relative height' bmse001342 3 8 . 12.5037 . 'relative height' bmse001342 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 . 1 136.325165 . . . . . . . . . . . bmse001342 3 2 . 1 119.763634 . . . . . . . . . . . bmse001342 3 3 . 1 119.03656 . . . . . . . . . . . bmse001342 3 4 . 1 99.222656 . . . . . . . . . . . bmse001342 3 5 . 1 70.057503 . . . . . . . . . . . bmse001342 3 6 . 1 66.154388 . . . . . . . . . . . bmse001342 3 7 . 1 66.121376 . . . . . . . . . . . bmse001342 3 8 . 1 46.577156 . . . . . . . . . . . bmse001342 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 bmse001342 _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 . . . . . . bmse001342 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 . . bmse001342 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 . . . bmse001342 4 2 . . . bmse001342 4 3 . . . bmse001342 4 4 . . . bmse001342 4 5 . . . bmse001342 4 6 . . . bmse001342 4 7 . . . bmse001342 4 8 . . . bmse001342 4 9 . . . bmse001342 4 10 . . . bmse001342 4 11 . . . bmse001342 4 12 . . . bmse001342 4 13 . . . bmse001342 4 14 . . . bmse001342 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 . 2.457976 . 'relative height' bmse001342 4 2 . 3.056488 . 'relative height' bmse001342 4 3 . 2.725336 . 'relative height' bmse001342 4 4 . 4.020772 . 'relative height' bmse001342 4 5 . 4.151736 . 'relative height' bmse001342 4 6 . 4.869443 . 'relative height' bmse001342 4 7 . 4.966196 . 'relative height' bmse001342 4 8 . 11.61997 . 'relative height' bmse001342 4 9 . 4.061647 . 'relative height' bmse001342 4 10 . -3.778207 . 'relative height' bmse001342 4 11 . -4.145499 . 'relative height' bmse001342 4 12 . -3.180695 . 'relative height' bmse001342 4 13 . 15.0 . 'relative height' bmse001342 4 14 . 9.009282 . 'relative height' bmse001342 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 . 1 136.321274 . . . . . . . . . . . bmse001342 4 2 . 1 119.759537 . . . . . . . . . . . bmse001342 4 3 . 1 119.031647 . . . . . . . . . . . bmse001342 4 4 . 1 99.218773 . . . . . . . . . . . bmse001342 4 5 . 1 70.053986 . . . . . . . . . . . bmse001342 4 6 . 1 66.151184 . . . . . . . . . . . bmse001342 4 7 . 1 66.116646 . . . . . . . . . . . bmse001342 4 8 . 1 56.63615 . . . . . . . . . . . bmse001342 4 9 . 1 46.573189 . . . . . . . . . . . bmse001342 4 10 . 1 35.918148 . . . . . . . . . . . bmse001342 4 11 . 1 31.520756 . . . . . . . . . . . bmse001342 4 12 . 1 28.24011 . . . . . . . . . . . bmse001342 4 13 . 1 24.202871 . . . . . . . . . . . bmse001342 4 14 . 1 16.758484 . . . . . . . . . . . bmse001342 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 bmse001342 _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 . . . . . . bmse001342 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001342 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 . . bmse001342 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 . . . bmse001342 5 2 . . . bmse001342 5 3 . . . bmse001342 5 4 . . . bmse001342 5 5 . . . bmse001342 5 6 . . . bmse001342 5 7 . . . bmse001342 5 8 . . . bmse001342 5 9 . . . bmse001342 5 10 . . . bmse001342 5 11 . . . bmse001342 5 12 . . . bmse001342 5 13 . . . bmse001342 5 14 . . . bmse001342 5 15 . . . bmse001342 5 16 . . . bmse001342 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 . 55734.16796875 . 'relative height' bmse001342 5 2 . 89688.025390625 . 'relative height' bmse001342 5 3 . 77041.6552734375 . 'relative height' bmse001342 5 4 . 108707.7529296875 . 'relative height' bmse001342 5 5 . 108896.1171875 . 'relative height' bmse001342 5 6 . 102593.0009765625 . 'relative height' bmse001342 5 7 . 101464.939453125 . 'relative height' bmse001342 5 8 . 360357.5703125 . 'relative height' bmse001342 5 9 . 71501.9755859375 . 'relative height' bmse001342 5 10 . 57336.28515625 . 'relative height' bmse001342 5 11 . 64114.89453125 . 'relative height' bmse001342 5 12 . 157470.6787109375 . 'relative height' bmse001342 5 13 . 59792.5634765625 . 'relative height' bmse001342 5 14 . 51760.400390625 . 'relative height' bmse001342 5 15 . 255920.421875 . 'relative height' bmse001342 5 16 . 115555.9853515625 . 'relative height' bmse001342 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 . 1 136.2960060144603 . . . . . . . . . . . bmse001342 5 1 . 2 7.905322993803621 . . . . . . . . . . . bmse001342 5 2 . 1 119.00725161510792 . . . . . . . . . . . bmse001342 5 2 . 2 7.896885649439999 . . . . . . . . . . . bmse001342 5 3 . 1 119.71915940143957 . . . . . . . . . . . bmse001342 5 3 . 2 7.656738255908166 . . . . . . . . . . . bmse001342 5 4 . 1 99.18846281765471 . . . . . . . . . . . bmse001342 5 4 . 2 5.292777563631034 . . . . . . . . . . . bmse001342 5 5 . 1 69.94795656550156 . . . . . . . . . . . bmse001342 5 5 . 2 4.926623256321664 . . . . . . . . . . . bmse001342 5 6 . 1 66.12430118580691 . . . . . . . . . . . bmse001342 5 6 . 2 4.209207557180828 . . . . . . . . . . . bmse001342 5 7 . 1 66.0868741015076 . . . . . . . . . . . bmse001342 5 7 . 2 3.5988295977688627 . . . . . . . . . . . bmse001342 5 8 . 1 56.550415117644285 . . . . . . . . . . . bmse001342 5 8 . 2 3.988583386731155 . . . . . . . . . . . bmse001342 5 9 . 1 46.53745221327903 . . . . . . . . . . . bmse001342 5 9 . 2 3.353224582050062 . . . . . . . . . . . bmse001342 5 10 . 1 35.894028599831934 . . . . . . . . . . . bmse001342 5 10 . 2 2.1033863287404935 . . . . . . . . . . . bmse001342 5 11 . 1 35.894028599831934 . . . . . . . . . . . bmse001342 5 11 . 2 2.164354048414131 . . . . . . . . . . . bmse001342 5 12 . 1 31.489853311509 . . . . . . . . . . . bmse001342 5 12 . 2 2.9112086144161897 . . . . . . . . . . . bmse001342 5 13 . 1 28.260124766738844 . . . . . . . . . . . bmse001342 5 13 . 2 1.6918542209434402 . . . . . . . . . . . bmse001342 5 14 . 1 28.260124766738844 . . . . . . . . . . . bmse001342 5 14 . 2 1.8798380232704892 . . . . . . . . . . . bmse001342 5 15 . 1 24.22296408577615 . . . . . . . . . . . bmse001342 5 15 . 2 2.281208844455269 . . . . . . . . . . . bmse001342 5 16 . 1 16.882671938571256 . . . . . . . . . . . bmse001342 5 16 . 2 1.168547960411385 . . . . . . . . . . . bmse001342 5 stop_ save_