######################### # 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 bmse001314 _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 . . . . . . bmse001314 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 . . bmse001314 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 . . . bmse001314 1 2 . . . bmse001314 1 3 . . . bmse001314 1 4 . . . bmse001314 1 5 . . . bmse001314 1 6 . . . bmse001314 1 7 . . . bmse001314 1 8 . . . bmse001314 1 9 . . . bmse001314 1 10 . . . bmse001314 1 11 . . . bmse001314 1 12 . . . bmse001314 1 13 . . . bmse001314 1 14 . . . bmse001314 1 15 . . . bmse001314 1 16 . . . bmse001314 1 17 . . . bmse001314 1 18 . . . bmse001314 1 19 . . . bmse001314 1 20 . . . bmse001314 1 21 . . . bmse001314 1 22 . . . bmse001314 1 23 . . . bmse001314 1 24 . . . bmse001314 1 25 . . . bmse001314 1 26 . . . bmse001314 1 27 . . . bmse001314 1 28 . . . bmse001314 1 29 . . . bmse001314 1 30 . . . bmse001314 1 31 . . . bmse001314 1 32 . . . bmse001314 1 33 . . . bmse001314 1 34 . . . bmse001314 1 35 . . . bmse001314 1 36 . . . bmse001314 1 37 . . . bmse001314 1 38 . . . bmse001314 1 39 . . . bmse001314 1 40 . . . bmse001314 1 41 . . . bmse001314 1 42 . . . bmse001314 1 43 . . . bmse001314 1 44 . . . bmse001314 1 45 . . . bmse001314 1 46 . . . bmse001314 1 47 . . . bmse001314 1 48 . . . bmse001314 1 49 . . . bmse001314 1 50 . . . bmse001314 1 51 . . . bmse001314 1 52 . . . bmse001314 1 53 . . . bmse001314 1 54 . . . bmse001314 1 55 . . . bmse001314 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 . 0.3127899 . 'relative height' bmse001314 1 2 . 0.3111281 . 'relative height' bmse001314 1 3 . 1.227802 . 'relative height' bmse001314 1 4 . 1.175993 . 'relative height' bmse001314 1 5 . 0.05810089 . 'relative height' bmse001314 1 6 . 0.9295543 . 'relative height' bmse001314 1 7 . 0.05902994 . 'relative height' bmse001314 1 8 . 0.06327926 . 'relative height' bmse001314 1 9 . 0.1561744 . 'relative height' bmse001314 1 10 . 0.1037555 . 'relative height' bmse001314 1 11 . 0.2579926 . 'relative height' bmse001314 1 12 . 0.2567185 . 'relative height' bmse001314 1 13 . 0.3890149 . 'relative height' bmse001314 1 14 . 0.3992555 . 'relative height' bmse001314 1 15 . 0.4075339 . 'relative height' bmse001314 1 16 . 0.2221895 . 'relative height' bmse001314 1 17 . 0.259226 . 'relative height' bmse001314 1 18 . 0.2550568 . 'relative height' bmse001314 1 19 . 0.06218612 . 'relative height' bmse001314 1 20 . 0.05031426 . 'relative height' bmse001314 1 21 . 0.05908111 . 'relative height' bmse001314 1 22 . 12.34475 . 'relative height' bmse001314 1 23 . 0.06273557 . 'relative height' bmse001314 1 24 . 0.06831261 . 'relative height' bmse001314 1 25 . 0.05888592 . 'relative height' bmse001314 1 26 . 0.1989 . 'relative height' bmse001314 1 27 . 0.2046339 . 'relative height' bmse001314 1 28 . 0.6236264 . 'relative height' bmse001314 1 29 . 0.6530889 . 'relative height' bmse001314 1 30 . 0.2485346 . 'relative height' bmse001314 1 31 . 0.2506286 . 'relative height' bmse001314 1 32 . 0.2485333 . 'relative height' bmse001314 1 33 . 0.2380237 . 'relative height' bmse001314 1 34 . 0.2380068 . 'relative height' bmse001314 1 35 . 0.1936942 . 'relative height' bmse001314 1 36 . 0.2841493 . 'relative height' bmse001314 1 37 . 0.2764091 . 'relative height' bmse001314 1 38 . 0.2444308 . 'relative height' bmse001314 1 39 . 0.1349838 . 'relative height' bmse001314 1 40 . 0.2580828 . 'relative height' bmse001314 1 41 . 0.3360922 . 'relative height' bmse001314 1 42 . 0.2280727 . 'relative height' bmse001314 1 43 . 0.0980688 . 'relative height' bmse001314 1 44 . 0.3764296 . 'relative height' bmse001314 1 45 . 0.6941913 . 'relative height' bmse001314 1 46 . 0.3428728 . 'relative height' bmse001314 1 47 . 0.2545335 . 'relative height' bmse001314 1 48 . 0.2102114 . 'relative height' bmse001314 1 49 . 0.2072599 . 'relative height' bmse001314 1 50 . 0.256064 . 'relative height' bmse001314 1 51 . 0.2365576 . 'relative height' bmse001314 1 52 . 0.2301852 . 'relative height' bmse001314 1 53 . 0.2404654 . 'relative height' bmse001314 1 54 . 0.1860647 . 'relative height' bmse001314 1 55 . 0.2206906 . 'relative height' bmse001314 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 7.518786 . . . . . . . . . . . bmse001314 1 2 . 1 7.506651 . . . . . . . . . . . bmse001314 1 3 . 1 7.484956 . . . . . . . . . . . bmse001314 1 4 . 1 7.483496 . . . . . . . . . . . bmse001314 1 5 . 1 7.406765 . . . . . . . . . . . bmse001314 1 6 . 1 5.700201 . . . . . . . . . . . bmse001314 1 7 . 1 5.631976 . . . . . . . . . . . bmse001314 1 8 . 1 4.761394 . . . . . . . . . . . bmse001314 1 9 . 1 4.750571 . . . . . . . . . . . bmse001314 1 10 . 1 4.739573 . . . . . . . . . . . bmse001314 1 11 . 1 4.154862 . . . . . . . . . . . bmse001314 1 12 . 1 4.153016 . . . . . . . . . . . bmse001314 1 13 . 1 4.124586 . . . . . . . . . . . bmse001314 1 14 . 1 4.020248 . . . . . . . . . . . bmse001314 1 15 . 1 4.015047 . . . . . . . . . . . bmse001314 1 16 . 1 3.994811 . . . . . . . . . . . bmse001314 1 17 . 1 3.990052 . . . . . . . . . . . bmse001314 1 18 . 1 3.984763 . . . . . . . . . . . bmse001314 1 19 . 1 3.776165 . . . . . . . . . . . bmse001314 1 20 . 1 3.658602 . . . . . . . . . . . bmse001314 1 21 . 1 3.656589 . . . . . . . . . . . bmse001314 1 22 . 1 3.631952 . . . . . . . . . . . bmse001314 1 23 . 1 3.482736 . . . . . . . . . . . bmse001314 1 24 . 1 3.352693 . . . . . . . . . . . bmse001314 1 25 . 1 3.351682 . . . . . . . . . . . bmse001314 1 26 . 1 3.025709 . . . . . . . . . . . bmse001314 1 27 . 1 3.024299 . . . . . . . . . . . bmse001314 1 28 . 1 3.008835 . . . . . . . . . . . bmse001314 1 29 . 1 2.991681 . . . . . . . . . . . bmse001314 1 30 . 1 2.976202 . . . . . . . . . . . bmse001314 1 31 . 1 2.705079 . . . . . . . . . . . bmse001314 1 32 . 1 2.70339 . . . . . . . . . . . bmse001314 1 33 . 1 2.688241 . . . . . . . . . . . bmse001314 1 34 . 1 2.686315 . . . . . . . . . . . bmse001314 1 35 . 1 2.678451 . . . . . . . . . . . bmse001314 1 36 . 1 2.673239 . . . . . . . . . . . bmse001314 1 37 . 1 2.671242 . . . . . . . . . . . bmse001314 1 38 . 1 2.656317 . . . . . . . . . . . bmse001314 1 39 . 1 2.511505 . . . . . . . . . . . bmse001314 1 40 . 1 2.507964 . . . . . . . . . . . bmse001314 1 41 . 1 2.504305 . . . . . . . . . . . bmse001314 1 42 . 1 2.500717 . . . . . . . . . . . bmse001314 1 43 . 1 2.497079 . . . . . . . . . . . bmse001314 1 44 . 1 2.406611 . . . . . . . . . . . bmse001314 1 45 . 1 2.391327 . . . . . . . . . . . bmse001314 1 46 . 1 2.375977 . . . . . . . . . . . bmse001314 1 47 . 1 2.004059 . . . . . . . . . . . bmse001314 1 48 . 1 2.000395 . . . . . . . . . . . bmse001314 1 49 . 1 1.989903 . . . . . . . . . . . bmse001314 1 50 . 1 1.986551 . . . . . . . . . . . bmse001314 1 51 . 1 1.982393 . . . . . . . . . . . bmse001314 1 52 . 1 1.976012 . . . . . . . . . . . bmse001314 1 53 . 1 1.971938 . . . . . . . . . . . bmse001314 1 54 . 1 1.958058 . . . . . . . . . . . bmse001314 1 55 . 1 1.954426 . . . . . . . . . . . bmse001314 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 bmse001314 _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 . . . . . . bmse001314 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 . . bmse001314 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 . . . bmse001314 2 2 . . . bmse001314 2 3 . . . bmse001314 2 4 . . . bmse001314 2 5 . . . bmse001314 2 6 . . . bmse001314 2 7 . . . bmse001314 2 8 . . . bmse001314 2 9 . . . bmse001314 2 10 . . . bmse001314 2 11 . . . bmse001314 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 . 0.7697917 . 'relative height' bmse001314 2 2 . 1.169819 . 'relative height' bmse001314 2 3 . 0.9873067 . 'relative height' bmse001314 2 4 . 1.214485 . 'relative height' bmse001314 2 5 . 0.9699669 . 'relative height' bmse001314 2 6 . 1.394943 . 'relative height' bmse001314 2 7 . 1.397437 . 'relative height' bmse001314 2 8 . 1.367546 . 'relative height' bmse001314 2 9 . 1.425107 . 'relative height' bmse001314 2 10 . 1.112102 . 'relative height' bmse001314 2 11 . 1.439297 . 'relative height' bmse001314 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 . 1 167.197891 . . . . . . . . . . . bmse001314 2 2 . 1 152.676666 . . . . . . . . . . . bmse001314 2 3 . 1 145.239288 . . . . . . . . . . . bmse001314 2 4 . 1 125.178665 . . . . . . . . . . . bmse001314 2 5 . 1 109.948868 . . . . . . . . . . . bmse001314 2 6 . 1 95.995247 . . . . . . . . . . . bmse001314 2 7 . 1 59.77813 . . . . . . . . . . . bmse001314 2 8 . 1 50.979015 . . . . . . . . . . . bmse001314 2 9 . 1 46.766193 . . . . . . . . . . . bmse001314 2 10 . 1 38.277912 . . . . . . . . . . . bmse001314 2 11 . 1 35.807991 . . . . . . . . . . . bmse001314 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 . . . . 10 167.197891 1 . 1 1 1 BMET001314 C10 . . . bmse001314 2 2 1 . . . . 5 152.676666 1 . 1 1 1 BMET001314 C5 . . . bmse001314 2 3 1 . . . . 6 145.239288 1 . 1 1 1 BMET001314 C6 . . . bmse001314 2 4 1 . . . . 2 125.178665 1 . 1 1 1 BMET001314 C2 . . . bmse001314 2 5 1 . . . . 8 109.948868 1 . 1 1 1 BMET001314 C8 . . . bmse001314 2 6 1 . . . . 11 95.995247 1 . 1 1 1 BMET001314 C11 . . . bmse001314 2 7 1 . . . . 4 59.77813 1 . 1 1 1 BMET001314 C4 . . . bmse001314 2 8 1 . . . . 1 50.979015 1 . 1 1 1 BMET001314 C1 . . . bmse001314 2 9 1 . . . . 9 46.766193 1 . 1 1 1 BMET001314 C9 . . . bmse001314 2 10 1 . . . . 3 38.277912 1 . 1 1 1 BMET001314 C3 . . . bmse001314 2 11 1 . . . . 7 35.807991 1 . 1 1 1 BMET001314 C7 . . . bmse001314 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 bmse001314 _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 . . . . . . bmse001314 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 . . bmse001314 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 . . . bmse001314 3 2 . . . bmse001314 3 3 . . . bmse001314 3 4 . . . bmse001314 3 5 . . . bmse001314 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 . 10.42588 . 'relative height' bmse001314 3 2 . 12.84163 . 'relative height' bmse001314 3 3 . 13.86054 . 'relative height' bmse001314 3 4 . 15.0 . 'relative height' bmse001314 3 5 . 13.70525 . 'relative height' bmse001314 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 . 1 152.424866 . . . . . . . . . . . bmse001314 3 2 . 1 124.926575 . . . . . . . . . . . bmse001314 3 3 . 1 95.741135 . . . . . . . . . . . bmse001314 3 4 . 1 46.512512 . . . . . . . . . . . bmse001314 3 5 . 1 35.552803 . . . . . . . . . . . bmse001314 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 bmse001314 _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 . . . . . . bmse001314 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 . . bmse001314 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 . . . bmse001314 4 2 . . . bmse001314 4 3 . . . bmse001314 4 4 . . . bmse001314 4 5 . . . bmse001314 4 6 . . . bmse001314 4 7 . . . bmse001314 4 8 . . . bmse001314 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 . 4.269849 . 'relative height' bmse001314 4 2 . 4.510703 . 'relative height' bmse001314 4 3 . 6.377692 . 'relative height' bmse001314 4 4 . -7.461905 . 'relative height' bmse001314 4 5 . 15.0 . 'relative height' bmse001314 4 6 . 7.617646 . 'relative height' bmse001314 4 7 . -7.157453 . 'relative height' bmse001314 4 8 . 4.939522 . 'relative height' bmse001314 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 . 1 152.419067 . . . . . . . . . . . bmse001314 4 2 . 1 124.921082 . . . . . . . . . . . bmse001314 4 3 . 1 95.735565 . . . . . . . . . . . bmse001314 4 4 . 1 59.519047 . . . . . . . . . . . bmse001314 4 5 . 1 50.721329 . . . . . . . . . . . bmse001314 4 6 . 1 46.508385 . . . . . . . . . . . bmse001314 4 7 . 1 38.018005 . . . . . . . . . . . bmse001314 4 8 . 1 35.55027 . . . . . . . . . . . bmse001314 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 bmse001314 _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 . . . . . . bmse001314 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001314 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 . . bmse001314 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 . . . bmse001314 5 2 . . . bmse001314 5 3 . . . bmse001314 5 4 . . . bmse001314 5 5 . . . bmse001314 5 6 . . . bmse001314 5 7 . . . bmse001314 5 8 . . . bmse001314 5 9 . . . bmse001314 5 10 . . . bmse001314 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 . 2317.5234375 . 'relative height' bmse001314 5 2 . 397477.0703125 . 'relative height' bmse001314 5 3 . 455013.5859375 . 'relative height' bmse001314 5 4 . 450669.609375 . 'relative height' bmse001314 5 5 . 389247.58203125 . 'relative height' bmse001314 5 6 . 1996578.92578125 . 'relative height' bmse001314 5 7 . 437306.77734375 . 'relative height' bmse001314 5 8 . 256187.02734375 . 'relative height' bmse001314 5 9 . 254894.46875 . 'relative height' bmse001314 5 10 . 349607.56640625 . 'relative height' bmse001314 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 . 1 152.38040818685414 . . . . . . . . . . . bmse001314 5 1 . 2 7.479808988691276 . . . . . . . . . . . bmse001314 5 2 . 1 124.8945712618122 . . . . . . . . . . . bmse001314 5 2 . 2 5.698273960286351 . . . . . . . . . . . bmse001314 5 3 . 1 95.68521117999406 . . . . . . . . . . . bmse001314 5 3 . 2 4.7324314235937734 . . . . . . . . . . . bmse001314 5 4 . 1 59.47377833915202 . . . . . . . . . . . bmse001314 5 4 . 2 4.004506565518326 . . . . . . . . . . . bmse001314 5 5 . 1 59.49363602807995 . . . . . . . . . . . bmse001314 5 5 . 2 4.12879065792145 . . . . . . . . . . . bmse001314 5 6 . 1 50.681707598831004 . . . . . . . . . . . bmse001314 5 6 . 2 3.6254653852826633 . . . . . . . . . . . bmse001314 5 7 . 1 46.42482345712827 . . . . . . . . . . . bmse001314 5 7 . 2 2.388730135350509 . . . . . . . . . . . bmse001314 5 8 . 1 37.995052882018136 . . . . . . . . . . . bmse001314 5 8 . 2 2.674002942881577 . . . . . . . . . . . bmse001314 5 9 . 1 37.995052882018136 . . . . . . . . . . . bmse001314 5 9 . 2 1.983161565607545 . . . . . . . . . . . bmse001314 5 10 . 1 35.55164112111665 . . . . . . . . . . . bmse001314 5 10 . 2 2.99020894640999 . . . . . . . . . . . bmse001314 5 stop_ save_