######################### # 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 bmse000546 _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 . . . . . . bmse000546 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 . . bmse000546 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 . . . bmse000546 1 2 . . . bmse000546 1 3 . . . bmse000546 1 4 . . . bmse000546 1 5 . . . bmse000546 1 6 . . . bmse000546 1 7 . . . bmse000546 1 8 . . . bmse000546 1 9 . . . bmse000546 1 10 . . . bmse000546 1 11 . . . bmse000546 1 12 . . . bmse000546 1 13 . . . bmse000546 1 14 . . . bmse000546 1 15 . . . bmse000546 1 16 . . . bmse000546 1 17 . . . bmse000546 1 18 . . . bmse000546 1 19 . . . bmse000546 1 20 . . . bmse000546 1 21 . . . bmse000546 1 22 . . . bmse000546 1 23 . . . bmse000546 1 24 . . . bmse000546 1 25 . . . bmse000546 1 26 . . . bmse000546 1 27 . . . bmse000546 1 28 . . . bmse000546 1 29 . . . bmse000546 1 30 . . . bmse000546 1 31 . . . bmse000546 1 32 . . . bmse000546 1 33 . . . bmse000546 1 34 . . . bmse000546 1 35 . . . bmse000546 1 36 . . . bmse000546 1 37 . . . bmse000546 1 38 . . . bmse000546 1 39 . . . bmse000546 1 40 . . . bmse000546 1 41 . . . bmse000546 1 42 . . . bmse000546 1 43 . . . bmse000546 1 44 . . . bmse000546 1 45 . . . bmse000546 1 46 . . . bmse000546 1 47 . . . bmse000546 1 48 . . . bmse000546 1 49 . . . bmse000546 1 50 . . . bmse000546 1 51 . . . bmse000546 1 52 . . . bmse000546 1 53 . . . bmse000546 1 54 . . . bmse000546 1 55 . . . bmse000546 1 56 . . . bmse000546 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 . 3.198467 . 'relative height' bmse000546 1 2 . 6.236761 . 'relative height' bmse000546 1 3 . 3.871005 . 'relative height' bmse000546 1 4 . 6.579114 . 'relative height' bmse000546 1 5 . 12.49702 . 'relative height' bmse000546 1 6 . 6.700935 . 'relative height' bmse000546 1 7 . 3.615002 . 'relative height' bmse000546 1 8 . 6.422694 . 'relative height' bmse000546 1 9 . 3.23346 . 'relative height' bmse000546 1 10 . 11.4134 . 'relative height' bmse000546 1 11 . 12.18957 . 'relative height' bmse000546 1 12 . 7.158098 . 'relative height' bmse000546 1 13 . 7.123982 . 'relative height' bmse000546 1 14 . 12.56252 . 'relative height' bmse000546 1 15 . 12.38963 . 'relative height' bmse000546 1 16 . 3.735149 . 'relative height' bmse000546 1 17 . 9.328874 . 'relative height' bmse000546 1 18 . 11.92771 . 'relative height' bmse000546 1 19 . 10.36737 . 'relative height' bmse000546 1 20 . 7.666418 . 'relative height' bmse000546 1 21 . 12.38323 . 'relative height' bmse000546 1 22 . 13.88349 . 'relative height' bmse000546 1 23 . 6.592176 . 'relative height' bmse000546 1 24 . 4.972652 . 'relative height' bmse000546 1 25 . 4.375855 . 'relative height' bmse000546 1 26 . 5.215874 . 'relative height' bmse000546 1 27 . 5.402377 . 'relative height' bmse000546 1 28 . 3.962377 . 'relative height' bmse000546 1 29 . 1.337924 . 'relative height' bmse000546 1 30 . 4.283709 . 'relative height' bmse000546 1 31 . 5.098094 . 'relative height' bmse000546 1 32 . 10.1035 . 'relative height' bmse000546 1 33 . 12.1336 . 'relative height' bmse000546 1 34 . 10.56529 . 'relative height' bmse000546 1 35 . 11.0401 . 'relative height' bmse000546 1 36 . 4.439102 . 'relative height' bmse000546 1 37 . 4.804514 . 'relative height' bmse000546 1 38 . 3.758259 . 'relative height' bmse000546 1 39 . 5.218188 . 'relative height' bmse000546 1 40 . 2.897277 . 'relative height' bmse000546 1 41 . 8.704296 . 'relative height' bmse000546 1 42 . 12.4414 . 'relative height' bmse000546 1 43 . 6.927634 . 'relative height' bmse000546 1 44 . 9.369505 . 'relative height' bmse000546 1 45 . 15.0 . 'relative height' bmse000546 1 46 . 9.309178 . 'relative height' bmse000546 1 47 . 12.9403 . 'relative height' bmse000546 1 48 . 14.88619 . 'relative height' bmse000546 1 49 . 3.181959 . 'relative height' bmse000546 1 50 . 4.313942 . 'relative height' bmse000546 1 51 . 8.697389 . 'relative height' bmse000546 1 52 . 4.774275 . 'relative height' bmse000546 1 53 . 1.216145 . 'relative height' bmse000546 1 54 . 2.390248 . 'relative height' bmse000546 1 55 . 5.37817 . 'relative height' bmse000546 1 56 . 2.616615 . 'relative height' bmse000546 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 2.361576 . . . . . . . . . . . bmse000546 1 2 . 1 2.354334 . . . . . . . . . . . bmse000546 1 3 . 1 2.34705 . . . . . . . . . . . bmse000546 1 4 . 1 2.339087 . . . . . . . . . . . bmse000546 1 5 . 1 2.331811 . . . . . . . . . . . bmse000546 1 6 . 1 2.324515 . . . . . . . . . . . bmse000546 1 7 . 1 2.316602 . . . . . . . . . . . bmse000546 1 8 . 1 2.309285 . . . . . . . . . . . bmse000546 1 9 . 1 2.301983 . . . . . . . . . . . bmse000546 1 10 . 1 1.955117 . . . . . . . . . . . bmse000546 1 11 . 1 1.949095 . . . . . . . . . . . bmse000546 1 12 . 1 1.94114 . . . . . . . . . . . bmse000546 1 13 . 1 1.939117 . . . . . . . . . . . bmse000546 1 14 . 1 1.92877 . . . . . . . . . . . bmse000546 1 15 . 1 1.92221 . . . . . . . . . . . bmse000546 1 16 . 1 1.790215 . . . . . . . . . . . bmse000546 1 17 . 1 1.782505 . . . . . . . . . . . bmse000546 1 18 . 1 1.775284 . . . . . . . . . . . bmse000546 1 19 . 1 1.768095 . . . . . . . . . . . bmse000546 1 20 . 1 1.762281 . . . . . . . . . . . bmse000546 1 21 . 1 1.75652 . . . . . . . . . . . bmse000546 1 22 . 1 1.749398 . . . . . . . . . . . bmse000546 1 23 . 1 1.661841 . . . . . . . . . . . bmse000546 1 24 . 1 1.654897 . . . . . . . . . . . bmse000546 1 25 . 1 1.64709 . . . . . . . . . . . bmse000546 1 26 . 1 1.643228 . . . . . . . . . . . bmse000546 1 27 . 1 1.640704 . . . . . . . . . . . bmse000546 1 28 . 1 1.63225 . . . . . . . . . . . bmse000546 1 29 . 1 1.622931 . . . . . . . . . . . bmse000546 1 30 . 1 1.492542 . . . . . . . . . . . bmse000546 1 31 . 1 1.486341 . . . . . . . . . . . bmse000546 1 32 . 1 1.468985 . . . . . . . . . . . bmse000546 1 33 . 1 1.462862 . . . . . . . . . . . bmse000546 1 34 . 1 1.444086 . . . . . . . . . . . bmse000546 1 35 . 1 1.439391 . . . . . . . . . . . bmse000546 1 36 . 1 1.420803 . . . . . . . . . . . bmse000546 1 37 . 1 1.414355 . . . . . . . . . . . bmse000546 1 38 . 1 1.333839 . . . . . . . . . . . bmse000546 1 39 . 1 1.327495 . . . . . . . . . . . bmse000546 1 40 . 1 1.321074 . . . . . . . . . . . bmse000546 1 41 . 1 1.310158 . . . . . . . . . . . bmse000546 1 42 . 1 1.303625 . . . . . . . . . . . bmse000546 1 43 . 1 1.298024 . . . . . . . . . . . bmse000546 1 44 . 1 1.284943 . . . . . . . . . . . bmse000546 1 45 . 1 1.278876 . . . . . . . . . . . bmse000546 1 46 . 1 1.27418 . . . . . . . . . . . bmse000546 1 47 . 1 1.260491 . . . . . . . . . . . bmse000546 1 48 . 1 1.255525 . . . . . . . . . . . bmse000546 1 49 . 1 1.248862 . . . . . . . . . . . bmse000546 1 50 . 1 1.243791 . . . . . . . . . . . bmse000546 1 51 . 1 1.238288 . . . . . . . . . . . bmse000546 1 52 . 1 1.232331 . . . . . . . . . . . bmse000546 1 53 . 1 1.225978 . . . . . . . . . . . bmse000546 1 54 . 1 1.220727 . . . . . . . . . . . bmse000546 1 55 . 1 1.214886 . . . . . . . . . . . bmse000546 1 56 . 1 1.209139 . . . . . . . . . . . bmse000546 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 bmse000546 _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 . . . . . . bmse000546 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 . . bmse000546 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 . . . bmse000546 2 2 . . . bmse000546 2 3 . . . bmse000546 2 4 . . . bmse000546 2 5 . . . bmse000546 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 . 2.66808 . 'relative height' bmse000546 2 2 . 4.588017 . 'relative height' bmse000546 2 3 . 12.09099 . 'relative height' bmse000546 2 4 . 6.265526 . 'relative height' bmse000546 2 5 . 10.95398 . 'relative height' bmse000546 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 . 1 182.748001 . . . . . . . . . . . bmse000546 2 2 . 1 42.912289 . . . . . . . . . . . bmse000546 2 3 . 1 28.748005 . . . . . . . . . . . bmse000546 2 4 . 1 25.666965 . . . . . . . . . . . bmse000546 2 5 . 1 25.31831 . . . . . . . . . . . bmse000546 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 bmse000546 _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 . . . . . . bmse000546 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 . . bmse000546 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 . . . bmse000546 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 . 15.0 . 'relative height' bmse000546 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 42.909924 . . . . . . . . . . . bmse000546 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 bmse000546 _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 . . . . . . bmse000546 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 . . bmse000546 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 . . . bmse000546 4 2 . . . bmse000546 4 3 . . . bmse000546 4 4 . . . bmse000546 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 . 2.758063 . 'relative height' bmse000546 4 2 . -15.0 . 'relative height' bmse000546 4 3 . -6.483359 . 'relative height' bmse000546 4 4 . -14.03605 . 'relative height' bmse000546 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 42.912277 . . . . . . . . . . . bmse000546 4 2 . 1 28.749966 . . . . . . . . . . . bmse000546 4 3 . 1 25.665649 . . . . . . . . . . . bmse000546 4 4 . 1 25.318228 . . . . . . . . . . . bmse000546 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 bmse000546 _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 . . . . . . bmse000546 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse000546 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 . . bmse000546 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 . . . bmse000546 5 2 . . . bmse000546 5 3 . . . bmse000546 5 4 . . . bmse000546 5 5 . . . bmse000546 5 6 . . . bmse000546 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 . 77598.1943359375 . 'relative height' bmse000546 5 2 . 139671.318359375 . 'relative height' bmse000546 5 3 . 285601.2841796875 . 'relative height' bmse000546 5 4 . 127769.9443359375 . 'relative height' bmse000546 5 5 . 166253.0087890625 . 'relative height' bmse000546 5 6 . 247886.638671875 . 'relative height' bmse000546 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 42.67594822500502 . . . . . . . . . . . bmse000546 5 1 . 2 2.3282119945742834 . . . . . . . . . . . bmse000546 5 2 . 1 28.62704531440585 . . . . . . . . . . . bmse000546 5 2 . 2 1.451217341909531 . . . . . . . . . . . bmse000546 5 3 . 1 28.62704531440585 . . . . . . . . . . . bmse000546 5 3 . 2 1.9419167309005234 . . . . . . . . . . . bmse000546 5 4 . 1 25.64405907996356 . . . . . . . . . . . bmse000546 5 4 . 2 1.6495851800122727 . . . . . . . . . . . bmse000546 5 5 . 1 25.211044949157422 . . . . . . . . . . . bmse000546 5 5 . 2 1.2685101226043742 . . . . . . . . . . . bmse000546 5 6 . 1 25.211044949157422 . . . . . . . . . . . bmse000546 5 6 . 2 1.7618196147282976 . . . . . . . . . . . bmse000546 5 stop_ save_