######################### # 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 bmse001321 _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 . . . . . . bmse001321 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 . . bmse001321 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 . . . bmse001321 1 2 . . . bmse001321 1 3 . . . bmse001321 1 4 . . . bmse001321 1 5 . . . bmse001321 1 6 . . . bmse001321 1 7 . . . bmse001321 1 8 . . . bmse001321 1 9 . . . bmse001321 1 10 . . . bmse001321 1 11 . . . bmse001321 1 12 . . . bmse001321 1 13 . . . bmse001321 1 14 . . . bmse001321 1 15 . . . bmse001321 1 16 . . . bmse001321 1 17 . . . bmse001321 1 18 . . . bmse001321 1 19 . . . bmse001321 1 20 . . . bmse001321 1 21 . . . bmse001321 1 22 . . . bmse001321 1 23 . . . bmse001321 1 24 . . . bmse001321 1 25 . . . bmse001321 1 26 . . . bmse001321 1 27 . . . bmse001321 1 28 . . . bmse001321 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 . 1.661515 . 'relative height' bmse001321 1 2 . 1.252414 . 'relative height' bmse001321 1 3 . 0.4434249 . 'relative height' bmse001321 1 4 . 0.4528049 . 'relative height' bmse001321 1 5 . 1.327447 . 'relative height' bmse001321 1 6 . 0.1777115 . 'relative height' bmse001321 1 7 . 0.5797259 . 'relative height' bmse001321 1 8 . 0.7869904 . 'relative height' bmse001321 1 9 . 0.8582187 . 'relative height' bmse001321 1 10 . 0.6447315 . 'relative height' bmse001321 1 11 . 0.1836663 . 'relative height' bmse001321 1 12 . 1.457179 . 'relative height' bmse001321 1 13 . 0.4632252 . 'relative height' bmse001321 1 14 . 0.4614099 . 'relative height' bmse001321 1 15 . 1.43165 . 'relative height' bmse001321 1 16 . 0.1780621 . 'relative height' bmse001321 1 17 . 2.012907 . 'relative height' bmse001321 1 18 . 2.059544 . 'relative height' bmse001321 1 19 . 0.5269376 . 'relative height' bmse001321 1 20 . 0.9647705 . 'relative height' bmse001321 1 21 . 0.5015833 . 'relative height' bmse001321 1 22 . 15.0 . 'relative height' bmse001321 1 23 . 0.2428316 . 'relative height' bmse001321 1 24 . 0.225079 . 'relative height' bmse001321 1 25 . 0.209583 . 'relative height' bmse001321 1 26 . 0.1955134 . 'relative height' bmse001321 1 27 . 0.1812887 . 'relative height' bmse001321 1 28 . 11.13128 . 'relative height' bmse001321 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Peak_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Chem_shift_val_err _Spectral_transition_char.Line_width_val _Spectral_transition_char.Line_width_val_err _Spectral_transition_char.Phase_val _Spectral_transition_char.Phase_val_err _Spectral_transition_char.Decay_rate_val _Spectral_transition_char.Decay_rate_val_err _Spectral_transition_char.Bounding_box_upper_val _Spectral_transition_char.Bounding_box_lower_val _Spectral_transition_char.Bounding_box_width_val _Spectral_transition_char.Derivation_method_ID _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 . 1 9.611365 . . . . . . . . . . . bmse001321 1 2 . 1 7.42544 . . . . . . . . . . . bmse001321 1 3 . 1 7.421751 . . . . . . . . . . . bmse001321 1 4 . 1 7.411826 . . . . . . . . . . . bmse001321 1 5 . 1 7.408193 . . . . . . . . . . . bmse001321 1 6 . 1 7.402787 . . . . . . . . . . . bmse001321 1 7 . 1 7.177323 . . . . . . . . . . . bmse001321 1 8 . 1 7.144541 . . . . . . . . . . . bmse001321 1 9 . 1 6.959742 . . . . . . . . . . . bmse001321 1 10 . 1 6.926966 . . . . . . . . . . . bmse001321 1 11 . 1 6.782661 . . . . . . . . . . . bmse001321 1 12 . 1 6.777117 . . . . . . . . . . . bmse001321 1 13 . 1 6.7733 . . . . . . . . . . . bmse001321 1 14 . 1 6.763759 . . . . . . . . . . . bmse001321 1 15 . 1 6.759874 . . . . . . . . . . . bmse001321 1 16 . 1 6.754242 . . . . . . . . . . . bmse001321 1 17 . 1 6.718863 . . . . . . . . . . . bmse001321 1 18 . 1 6.714408 . . . . . . . . . . . bmse001321 1 19 . 1 6.375317 . . . . . . . . . . . bmse001321 1 20 . 1 6.370865 . . . . . . . . . . . bmse001321 1 21 . 1 6.366388 . . . . . . . . . . . bmse001321 1 22 . 1 3.766874 . . . . . . . . . . . bmse001321 1 23 . 1 3.756884 . . . . . . . . . . . bmse001321 1 24 . 1 3.755873 . . . . . . . . . . . bmse001321 1 25 . 1 3.754895 . . . . . . . . . . . bmse001321 1 26 . 1 3.7539 . . . . . . . . . . . bmse001321 1 27 . 1 3.752976 . . . . . . . . . . . bmse001321 1 28 . 1 3.363801 . . . . . . . . . . . bmse001321 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 bmse001321 _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 . . . . . . bmse001321 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 . . bmse001321 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 . . . bmse001321 2 2 . . . bmse001321 2 3 . . . bmse001321 2 4 . . . bmse001321 2 5 . . . bmse001321 2 6 . . . bmse001321 2 7 . . . bmse001321 2 8 . . . bmse001321 2 9 . . . bmse001321 2 10 . . . bmse001321 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 . 1.249639 . 'relative height' bmse001321 2 2 . 0.5150156 . 'relative height' bmse001321 2 3 . 0.4951811 . 'relative height' bmse001321 2 4 . 0.6823791 . 'relative height' bmse001321 2 5 . 1.93597 . 'relative height' bmse001321 2 6 . 0.6755233 . 'relative height' bmse001321 2 7 . 1.41097 . 'relative height' bmse001321 2 8 . 1.529046 . 'relative height' bmse001321 2 9 . 0.487107 . 'relative height' bmse001321 2 10 . 2.04237 . 'relative height' bmse001321 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 . 1 160.634445 . . . . . . . . . . . bmse001321 2 2 . 1 157.387756 . . . . . . . . . . . bmse001321 2 3 . 1 139.61554 . . . . . . . . . . . bmse001321 2 4 . 1 128.960983 . . . . . . . . . . . bmse001321 2 5 . 1 127.953934 . . . . . . . . . . . bmse001321 2 6 . 1 125.143791 . . . . . . . . . . . bmse001321 2 7 . 1 115.566216 . . . . . . . . . . . bmse001321 2 8 . 1 104.037163 . . . . . . . . . . . bmse001321 2 9 . 1 99.274605 . . . . . . . . . . . bmse001321 2 10 . 1 55.172428 . . . . . . . . . . . bmse001321 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 . . . . 15 160.634445 1 . 1 1 1 BMET001321 C15 . . . bmse001321 2 2 1 . . . . 14 157.387756 1 . 1 1 1 BMET001321 C14 . . . bmse001321 2 3 1 . . . . 13 139.61554 1 . 1 1 1 BMET001321 C13 . . . bmse001321 2 4 1 . . . . 3 128.960983 1 . 1 1 1 BMET001321 C3 . . . bmse001321 2 5 1 . . . . 7 127.953934 1 . 1 1 1 BMET001321 C7 . . . bmse001321 2 6 1 . . . . 4 125.143791 1 . 1 1 1 BMET001321 C4 . . . bmse001321 2 7 1 . . . . 5 115.566216 1 . 1 1 1 BMET001321 C5 . . . bmse001321 2 8 1 . . . . 9 104.037163 1 . 1 1 1 BMET001321 C9 . . . bmse001321 2 9 1 . . . . 11 99.274605 1 . 1 1 1 BMET001321 C11 . . . bmse001321 2 10 1 . . . . 1 55.172428 1 . 1 1 1 BMET001321 C1 . . . bmse001321 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 bmse001321 _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 . . . . . . bmse001321 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 . . bmse001321 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 . . . bmse001321 3 2 . . . bmse001321 3 3 . . . bmse001321 3 4 . . . bmse001321 3 5 . . . bmse001321 3 6 . . . bmse001321 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 . 6.9921 . 'relative height' bmse001321 3 2 . 14.16123 . 'relative height' bmse001321 3 3 . 6.729619 . 'relative height' bmse001321 3 4 . 13.952 . 'relative height' bmse001321 3 5 . 15.0 . 'relative height' bmse001321 3 6 . 6.244844 . 'relative height' bmse001321 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 . 1 128.699677 . . . . . . . . . . . bmse001321 3 2 . 1 127.6931 . . . . . . . . . . . bmse001321 3 3 . 1 124.883018 . . . . . . . . . . . bmse001321 3 4 . 1 115.306168 . . . . . . . . . . . bmse001321 3 5 . 1 103.776611 . . . . . . . . . . . bmse001321 3 6 . 1 99.014488 . . . . . . . . . . . bmse001321 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 bmse001321 _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 . . . . . . bmse001321 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 . . bmse001321 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 . . . bmse001321 4 2 . . . bmse001321 4 3 . . . bmse001321 4 4 . . . bmse001321 4 5 . . . bmse001321 4 6 . . . bmse001321 4 7 . . . bmse001321 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 . 3.787957 . 'relative height' bmse001321 4 2 . 6.230087 . 'relative height' bmse001321 4 3 . 3.337817 . 'relative height' bmse001321 4 4 . 5.88065 . 'relative height' bmse001321 4 5 . 8.256742 . 'relative height' bmse001321 4 6 . 3.039283 . 'relative height' bmse001321 4 7 . 15.0 . 'relative height' bmse001321 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 . 1 128.69516 . . . . . . . . . . . bmse001321 4 2 . 1 127.688766 . . . . . . . . . . . bmse001321 4 3 . 1 124.878853 . . . . . . . . . . . bmse001321 4 4 . 1 115.300652 . . . . . . . . . . . bmse001321 4 5 . 1 103.771362 . . . . . . . . . . . bmse001321 4 6 . 1 99.009232 . . . . . . . . . . . bmse001321 4 7 . 1 54.90675 . . . . . . . . . . . bmse001321 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 bmse001321 _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 . . . . . . bmse001321 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001321 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 . . bmse001321 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 . . . bmse001321 5 2 . . . bmse001321 5 3 . . . bmse001321 5 4 . . . bmse001321 5 5 . . . bmse001321 5 6 . . . bmse001321 5 7 . . . bmse001321 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 . 121082.20703125 . 'relative height' bmse001321 5 2 . 468421.15625 . 'relative height' bmse001321 5 3 . 125724.72265625 . 'relative height' bmse001321 5 4 . 554742.890625 . 'relative height' bmse001321 5 5 . 492879.0078125 . 'relative height' bmse001321 5 6 . 200132.4609375 . 'relative height' bmse001321 5 7 . 1950965.359375 . 'relative height' bmse001321 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 . 1 128.65242802022252 . . . . . . . . . . . bmse001321 5 1 . 2 7.158222729303463 . . . . . . . . . . . bmse001321 5 2 . 1 127.55751373919934 . . . . . . . . . . . bmse001321 5 2 . 2 7.40664890235812 . . . . . . . . . . . bmse001321 5 3 . 1 124.82022803664141 . . . . . . . . . . . bmse001321 5 3 . 2 6.938188118883625 . . . . . . . . . . . bmse001321 5 4 . 1 115.30816022025262 . . . . . . . . . . . bmse001321 5 4 . 2 6.77138768840407 . . . . . . . . . . . bmse001321 5 5 . 1 103.87999241207328 . . . . . . . . . . . bmse001321 5 5 . 2 6.718153508463786 . . . . . . . . . . . bmse001321 5 6 . 1 99.15817457516086 . . . . . . . . . . . bmse001321 5 6 . 2 6.377454756845971 . . . . . . . . . . . bmse001321 5 7 . 1 54.94961842003218 . . . . . . . . . . . bmse001321 5 7 . 2 3.7626120278881965 . . . . . . . . . . . bmse001321 5 stop_ save_