######################### # 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 bmse001341 _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 . . . . . . bmse001341 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 . . bmse001341 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 . . . bmse001341 1 2 . . . bmse001341 1 3 . . . bmse001341 1 4 . . . bmse001341 1 5 . . . bmse001341 1 6 . . . bmse001341 1 7 . . . bmse001341 1 8 . . . bmse001341 1 9 . . . bmse001341 1 10 . . . bmse001341 1 11 . . . bmse001341 1 12 . . . bmse001341 1 13 . . . bmse001341 1 14 . . . bmse001341 1 15 . . . bmse001341 1 16 . . . bmse001341 1 17 . . . bmse001341 1 18 . . . bmse001341 1 19 . . . bmse001341 1 20 . . . bmse001341 1 21 . . . bmse001341 1 22 . . . bmse001341 1 23 . . . bmse001341 1 24 . . . bmse001341 1 25 . . . bmse001341 1 26 . . . bmse001341 1 27 . . . bmse001341 1 28 . . . bmse001341 1 29 . . . bmse001341 1 30 . . . bmse001341 1 31 . . . bmse001341 1 32 . . . bmse001341 1 33 . . . bmse001341 1 34 . . . bmse001341 1 35 . . . bmse001341 1 36 . . . bmse001341 1 37 . . . bmse001341 1 38 . . . bmse001341 1 39 . . . bmse001341 1 40 . . . bmse001341 1 41 . . . bmse001341 1 42 . . . bmse001341 1 43 . . . bmse001341 1 44 . . . bmse001341 1 45 . . . bmse001341 1 46 . . . bmse001341 1 47 . . . bmse001341 1 48 . . . bmse001341 1 49 . . . bmse001341 1 50 . . . bmse001341 1 51 . . . bmse001341 1 52 . . . bmse001341 1 53 . . . bmse001341 1 54 . . . bmse001341 1 55 . . . bmse001341 1 56 . . . bmse001341 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 . 0.200299 . 'relative height' bmse001341 1 2 . 0.2005126 . 'relative height' bmse001341 1 3 . 0.6590701 . 'relative height' bmse001341 1 4 . 0.2606728 . 'relative height' bmse001341 1 5 . 0.4412435 . 'relative height' bmse001341 1 6 . 0.3648791 . 'relative height' bmse001341 1 7 . 0.2130718 . 'relative height' bmse001341 1 8 . 0.04661291 . 'relative height' bmse001341 1 9 . 0.6714635 . 'relative height' bmse001341 1 10 . 0.05015965 . 'relative height' bmse001341 1 11 . 0.08286146 . 'relative height' bmse001341 1 12 . 0.07082496 . 'relative height' bmse001341 1 13 . 0.06618561 . 'relative height' bmse001341 1 14 . 0.08193101 . 'relative height' bmse001341 1 15 . 0.04581303 . 'relative height' bmse001341 1 16 . 0.03666994 . 'relative height' bmse001341 1 17 . 0.03751801 . 'relative height' bmse001341 1 18 . 1.698124 . 'relative height' bmse001341 1 19 . 0.03966203 . 'relative height' bmse001341 1 20 . 2.162313 . 'relative height' bmse001341 1 21 . 2.708014 . 'relative height' bmse001341 1 22 . 0.03667111 . 'relative height' bmse001341 1 23 . 0.1027072 . 'relative height' bmse001341 1 24 . 2.488225 . 'relative height' bmse001341 1 25 . 0.0658315 . 'relative height' bmse001341 1 26 . 0.05708804 . 'relative height' bmse001341 1 27 . 0.04880705 . 'relative height' bmse001341 1 28 . 0.04172862 . 'relative height' bmse001341 1 29 . 0.03580844 . 'relative height' bmse001341 1 30 . 0.07702261 . 'relative height' bmse001341 1 31 . 0.08613745 . 'relative height' bmse001341 1 32 . 0.09775097 . 'relative height' bmse001341 1 33 . 0.08568603 . 'relative height' bmse001341 1 34 . 0.1165929 . 'relative height' bmse001341 1 35 . 0.2169666 . 'relative height' bmse001341 1 36 . 0.2810847 . 'relative height' bmse001341 1 37 . 0.1894208 . 'relative height' bmse001341 1 38 . 0.0818471 . 'relative height' bmse001341 1 39 . 0.04195219 . 'relative height' bmse001341 1 40 . 0.05879961 . 'relative height' bmse001341 1 41 . 0.09182491 . 'relative height' bmse001341 1 42 . 0.1000072 . 'relative height' bmse001341 1 43 . 0.05892337 . 'relative height' bmse001341 1 44 . 0.04907049 . 'relative height' bmse001341 1 45 . 0.05395753 . 'relative height' bmse001341 1 46 . 0.08283212 . 'relative height' bmse001341 1 47 . 0.09245499 . 'relative height' bmse001341 1 48 . 0.07843456 . 'relative height' bmse001341 1 49 . 0.1925669 . 'relative height' bmse001341 1 50 . 0.05074985 . 'relative height' bmse001341 1 51 . 2.063276 . 'relative height' bmse001341 1 52 . 0.07072022 . 'relative height' bmse001341 1 53 . 0.09552873 . 'relative height' bmse001341 1 54 . 0.0826309 . 'relative height' bmse001341 1 55 . 0.04775797 . 'relative height' bmse001341 1 56 . 0.03476762 . 'relative height' bmse001341 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 8.593861 . . . . . . . . . . . bmse001341 1 2 . 1 8.57886 . . . . . . . . . . . bmse001341 1 3 . 1 7.129021 . . . . . . . . . . . bmse001341 1 4 . 1 7.11919 . . . . . . . . . . . bmse001341 1 5 . 1 7.097881 . . . . . . . . . . . bmse001341 1 6 . 1 7.038938 . . . . . . . . . . . bmse001341 1 7 . 1 7.016932 . . . . . . . . . . . bmse001341 1 8 . 1 6.782303 . . . . . . . . . . . bmse001341 1 9 . 1 6.772232 . . . . . . . . . . . bmse001341 1 10 . 1 4.347114 . . . . . . . . . . . bmse001341 1 11 . 1 4.333162 . . . . . . . . . . . bmse001341 1 12 . 1 4.323316 . . . . . . . . . . . bmse001341 1 13 . 1 4.319518 . . . . . . . . . . . bmse001341 1 14 . 1 4.309533 . . . . . . . . . . . bmse001341 1 15 . 1 4.295565 . . . . . . . . . . . bmse001341 1 16 . 1 4.035604 . . . . . . . . . . . bmse001341 1 17 . 1 4.021364 . . . . . . . . . . . bmse001341 1 18 . 1 3.870984 . . . . . . . . . . . bmse001341 1 19 . 1 3.85436 . . . . . . . . . . . bmse001341 1 20 . 1 3.832601 . . . . . . . . . . . bmse001341 1 21 . 1 3.783693 . . . . . . . . . . . bmse001341 1 22 . 1 3.536289 . . . . . . . . . . . bmse001341 1 23 . 1 3.531204 . . . . . . . . . . . bmse001341 1 24 . 1 3.515533 . . . . . . . . . . . bmse001341 1 25 . 1 3.347357 . . . . . . . . . . . bmse001341 1 26 . 1 3.346374 . . . . . . . . . . . bmse001341 1 27 . 1 3.345383 . . . . . . . . . . . bmse001341 1 28 . 1 3.344406 . . . . . . . . . . . bmse001341 1 29 . 1 3.343392 . . . . . . . . . . . bmse001341 1 30 . 1 2.609421 . . . . . . . . . . . bmse001341 1 31 . 1 2.596815 . . . . . . . . . . . bmse001341 1 32 . 1 2.582757 . . . . . . . . . . . bmse001341 1 33 . 1 2.570345 . . . . . . . . . . . bmse001341 1 34 . 1 2.511973 . . . . . . . . . . . bmse001341 1 35 . 1 2.508431 . . . . . . . . . . . bmse001341 1 36 . 1 2.504794 . . . . . . . . . . . bmse001341 1 37 . 1 2.501212 . . . . . . . . . . . bmse001341 1 38 . 1 2.497592 . . . . . . . . . . . bmse001341 1 39 . 1 2.246182 . . . . . . . . . . . bmse001341 1 40 . 1 2.231997 . . . . . . . . . . . bmse001341 1 41 . 1 2.219769 . . . . . . . . . . . bmse001341 1 42 . 1 2.205698 . . . . . . . . . . . bmse001341 1 43 . 1 2.193446 . . . . . . . . . . . bmse001341 1 44 . 1 2.179373 . . . . . . . . . . . bmse001341 1 45 . 1 2.03695 . . . . . . . . . . . bmse001341 1 46 . 1 2.024513 . . . . . . . . . . . bmse001341 1 47 . 1 2.011761 . . . . . . . . . . . bmse001341 1 48 . 1 1.99894 . . . . . . . . . . . bmse001341 1 49 . 1 1.991099 . . . . . . . . . . . bmse001341 1 50 . 1 1.986512 . . . . . . . . . . . bmse001341 1 51 . 1 1.844514 . . . . . . . . . . . bmse001341 1 52 . 1 1.831109 . . . . . . . . . . . bmse001341 1 53 . 1 1.820075 . . . . . . . . . . . bmse001341 1 54 . 1 1.806299 . . . . . . . . . . . bmse001341 1 55 . 1 1.795905 . . . . . . . . . . . bmse001341 1 56 . 1 1.782246 . . . . . . . . . . . bmse001341 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 bmse001341 _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 . . . . . . bmse001341 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 . . bmse001341 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 . . . bmse001341 2 2 . . . bmse001341 2 3 . . . bmse001341 2 4 . . . bmse001341 2 5 . . . bmse001341 2 6 . . . bmse001341 2 7 . . . bmse001341 2 8 . . . bmse001341 2 9 . . . bmse001341 2 10 . . . bmse001341 2 11 . . . bmse001341 2 12 . . . bmse001341 2 13 . . . bmse001341 2 14 . . . bmse001341 2 15 . . . bmse001341 2 16 . . . bmse001341 2 17 . . . bmse001341 2 18 . . . bmse001341 2 19 . . . bmse001341 2 20 . . . bmse001341 2 21 . . . bmse001341 2 22 . . . bmse001341 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 . 0.2082132 . 'relative height' bmse001341 2 2 . 0.2273737 . 'relative height' bmse001341 2 3 . 0.211471 . 'relative height' bmse001341 2 4 . 0.1921532 . 'relative height' bmse001341 2 5 . 0.1647561 . 'relative height' bmse001341 2 6 . 0.192192 . 'relative height' bmse001341 2 7 . 0.166102 . 'relative height' bmse001341 2 8 . 0.1906738 . 'relative height' bmse001341 2 9 . 0.1830791 . 'relative height' bmse001341 2 10 . 0.1730406 . 'relative height' bmse001341 2 11 . 0.198549 . 'relative height' bmse001341 2 12 . 0.198382 . 'relative height' bmse001341 2 13 . 0.2064835 . 'relative height' bmse001341 2 14 . 0.2167266 . 'relative height' bmse001341 2 15 . 0.3720015 . 'relative height' bmse001341 2 16 . 0.3945288 . 'relative height' bmse001341 2 17 . 0.3616791 . 'relative height' bmse001341 2 18 . 0.4011665 . 'relative height' bmse001341 2 19 . 0.223791 . 'relative height' bmse001341 2 20 . 0.1719912 . 'relative height' bmse001341 2 21 . 0.1754376 . 'relative height' bmse001341 2 22 . 0.3512814 . 'relative height' bmse001341 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 . 1 178.000504 . . . . . . . . . . . bmse001341 2 2 . 1 168.546295 . . . . . . . . . . . bmse001341 2 3 . 1 163.545441 . . . . . . . . . . . bmse001341 2 4 . 1 152.946487 . . . . . . . . . . . bmse001341 2 5 . 1 150.856155 . . . . . . . . . . . bmse001341 2 6 . 1 150.455536 . . . . . . . . . . . bmse001341 2 7 . 1 140.710846 . . . . . . . . . . . bmse001341 2 8 . 1 135.196548 . . . . . . . . . . . bmse001341 2 9 . 1 134.459503 . . . . . . . . . . . bmse001341 2 10 . 1 134.26712 . . . . . . . . . . . bmse001341 2 11 . 1 130.397552 . . . . . . . . . . . bmse001341 2 12 . 1 125.469406 . . . . . . . . . . . bmse001341 2 13 . 1 112.161209 . . . . . . . . . . . bmse001341 2 14 . 1 107.728592 . . . . . . . . . . . bmse001341 2 15 . 1 60.836319 . . . . . . . . . . . bmse001341 2 16 . 1 60.731052 . . . . . . . . . . . bmse001341 2 17 . 1 56.070457 . . . . . . . . . . . bmse001341 2 18 . 1 55.867424 . . . . . . . . . . . bmse001341 2 19 . 1 51.281227 . . . . . . . . . . . bmse001341 2 20 . 1 35.760284 . . . . . . . . . . . bmse001341 2 21 . 1 29.231621 . . . . . . . . . . . bmse001341 2 22 . 1 22.510681 . . . . . . . . . . . bmse001341 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 . . . . 17 178.000504 1 . 1 1 1 BMET001341 C17 . . . bmse001341 2 2 1 . . . . 12 168.546295 1 . 1 1 1 BMET001341 C12 . . . bmse001341 2 5 1 . . . . 15 150.856155 1 . 1 1 1 BMET001341 C15 . . . bmse001341 2 8 1 . . . . 14 135.196548 1 . 1 1 1 BMET001341 C14 . . . bmse001341 2 10 1 . . . . 13 134.26712 1 . 1 1 1 BMET001341 C13 . . . bmse001341 2 11 1 . . . . 11 130.397552 1 . 1 1 1 BMET001341 C11 . . . bmse001341 2 12 1 . . . . 20 125.469406 1 . 1 1 1 BMET001341 C20 . . . bmse001341 2 14 1 . . . . 10 107.728592 1 . 1 1 1 BMET001341 C10 . . . bmse001341 2 19 1 . . . . 16 51.281227 1 . 1 1 1 BMET001341 C16 . . . bmse001341 2 20 1 . . . . 8 35.760284 1 . 1 1 1 BMET001341 C8 . . . bmse001341 2 21 1 . . . . 6 29.231621 1 . 1 1 1 BMET001341 C6 . . . bmse001341 2 22 1 . . . . 1 22.510681 1 . 1 1 1 BMET001341 C1 . . . bmse001341 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 bmse001341 _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 . . . . . . bmse001341 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 . . bmse001341 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 . . . bmse001341 3 2 . . . bmse001341 3 3 . . . bmse001341 3 4 . . . bmse001341 3 5 . . . bmse001341 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 . 12.49674 . 'relative height' bmse001341 3 2 . 14.71337 . 'relative height' bmse001341 3 3 . 13.1145 . 'relative height' bmse001341 3 4 . 14.43247 . 'relative height' bmse001341 3 5 . 15.0 . 'relative height' bmse001341 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 . 1 134.455444 . . . . . . . . . . . bmse001341 3 2 . 1 130.394089 . . . . . . . . . . . bmse001341 3 3 . 1 112.158783 . . . . . . . . . . . bmse001341 3 4 . 1 107.724464 . . . . . . . . . . . bmse001341 3 5 . 1 51.277756 . . . . . . . . . . . bmse001341 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 bmse001341 _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 . . . . . . bmse001341 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 . . bmse001341 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 . . . bmse001341 4 2 . . . bmse001341 4 3 . . . bmse001341 4 4 . . . bmse001341 4 5 . . . bmse001341 4 6 . . . bmse001341 4 7 . . . bmse001341 4 8 . . . bmse001341 4 9 . . . bmse001341 4 10 . . . bmse001341 4 11 . . . bmse001341 4 12 . . . bmse001341 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 . 3.131558 . 'relative height' bmse001341 4 2 . 3.949922 . 'relative height' bmse001341 4 3 . 3.364304 . 'relative height' bmse001341 4 4 . 3.929336 . 'relative height' bmse001341 4 5 . 12.05154 . 'relative height' bmse001341 4 6 . 15.0 . 'relative height' bmse001341 4 7 . 11.6369 . 'relative height' bmse001341 4 8 . 14.56522 . 'relative height' bmse001341 4 9 . 4.096054 . 'relative height' bmse001341 4 10 . -3.10104 . 'relative height' bmse001341 4 11 . -3.694391 . 'relative height' bmse001341 4 12 . 11.98806 . 'relative height' bmse001341 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 . 1 134.451828 . . . . . . . . . . . bmse001341 4 2 . 1 130.390396 . . . . . . . . . . . bmse001341 4 3 . 1 112.155678 . . . . . . . . . . . bmse001341 4 4 . 1 107.720787 . . . . . . . . . . . bmse001341 4 5 . 1 60.827835 . . . . . . . . . . . bmse001341 4 6 . 1 60.72607 . . . . . . . . . . . bmse001341 4 7 . 1 56.064461 . . . . . . . . . . . bmse001341 4 8 . 1 55.86253 . . . . . . . . . . . bmse001341 4 9 . 1 51.274014 . . . . . . . . . . . bmse001341 4 10 . 1 35.753315 . . . . . . . . . . . bmse001341 4 11 . 1 29.224997 . . . . . . . . . . . bmse001341 4 12 . 1 22.505148 . . . . . . . . . . . bmse001341 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 bmse001341 _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 . . . . . . bmse001341 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001341 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 . . bmse001341 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 . . . bmse001341 5 2 . . . bmse001341 5 3 . . . bmse001341 5 4 . . . bmse001341 5 5 . . . bmse001341 5 6 . . . bmse001341 5 7 . . . bmse001341 5 8 . . . bmse001341 5 9 . . . bmse001341 5 10 . . . bmse001341 5 11 . . . bmse001341 5 12 . . . bmse001341 5 13 . . . bmse001341 5 14 . . . bmse001341 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 . 76710.93359375 . 'relative height' bmse001341 5 2 . 133860.04296875 . 'relative height' bmse001341 5 3 . 82900.154296875 . 'relative height' bmse001341 5 4 . 179115.3828125 . 'relative height' bmse001341 5 5 . 347676.431640625 . 'relative height' bmse001341 5 6 . 434266.810546875 . 'relative height' bmse001341 5 7 . 426832.546875 . 'relative height' bmse001341 5 8 . 409944.33984375 . 'relative height' bmse001341 5 9 . 68200.16796875 . 'relative height' bmse001341 5 10 . 61890.58203125 . 'relative height' bmse001341 5 11 . 49782.443359375 . 'relative height' bmse001341 5 12 . 44327.34765625 . 'relative height' bmse001341 5 13 . 67892.970703125 . 'relative height' bmse001341 5 14 . 340438.380859375 . 'relative height' bmse001341 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 . 1 134.46088308498472 . . . . . . . . . . . bmse001341 5 1 . 2 7.102985139424289 . . . . . . . . . . . bmse001341 5 2 . 1 130.44546981351428 . . . . . . . . . . . bmse001341 5 2 . 2 7.128838916751696 . . . . . . . . . . . bmse001341 5 3 . 1 112.1848086847769 . . . . . . . . . . . bmse001341 5 3 . 2 7.032795806040264 . . . . . . . . . . . bmse001341 5 4 . 1 107.76504758111965 . . . . . . . . . . . bmse001341 5 4 . 2 6.773158079653545 . . . . . . . . . . . bmse001341 5 5 . 1 60.89727942686719 . . . . . . . . . . . bmse001341 5 5 . 2 3.5230291825607747 . . . . . . . . . . . bmse001341 5 6 . 1 60.68310376651479 . . . . . . . . . . . bmse001341 5 6 . 2 3.791734798179817 . . . . . . . . . . . bmse001341 5 7 . 1 56.114023012330144 . . . . . . . . . . . bmse001341 5 7 . 2 3.877571314280344 . . . . . . . . . . . bmse001341 5 8 . 1 55.971239238761875 . . . . . . . . . . . bmse001341 5 8 . 2 3.8402510898888105 . . . . . . . . . . . bmse001341 5 9 . 1 51.402158484577235 . . . . . . . . . . . bmse001341 5 9 . 2 4.321681984539594 . . . . . . . . . . . bmse001341 5 10 . 1 35.808561579670666 . . . . . . . . . . . bmse001341 5 10 . 2 1.80987666718611 . . . . . . . . . . . bmse001341 5 11 . 1 35.808561579670666 . . . . . . . . . . . bmse001341 5 11 . 2 2.0171427067820655 . . . . . . . . . . . bmse001341 5 12 . 1 29.33502683155431 . . . . . . . . . . . bmse001341 5 12 . 2 2.2096040292640238 . . . . . . . . . . . bmse001341 5 13 . 1 29.276706698688393 . . . . . . . . . . . bmse001341 5 13 . 2 2.5908254949494416 . . . . . . . . . . . bmse001341 5 14 . 1 22.569891419108384 . . . . . . . . . . . bmse001341 5 14 . 2 1.846888459971102 . . . . . . . . . . . bmse001341 5 stop_ save_