######################### # 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 bmse001313 _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 . . . . . . bmse001313 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 . . bmse001313 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 . . . bmse001313 1 2 . . . bmse001313 1 3 . . . bmse001313 1 4 . . . bmse001313 1 5 . . . bmse001313 1 6 . . . bmse001313 1 7 . . . bmse001313 1 8 . . . bmse001313 1 9 . . . bmse001313 1 10 . . . bmse001313 1 11 . . . bmse001313 1 12 . . . bmse001313 1 13 . . . bmse001313 1 14 . . . bmse001313 1 15 . . . bmse001313 1 16 . . . bmse001313 1 17 . . . bmse001313 1 18 . . . bmse001313 1 19 . . . bmse001313 1 20 . . . bmse001313 1 21 . . . bmse001313 1 22 . . . bmse001313 1 23 . . . bmse001313 1 24 . . . bmse001313 1 25 . . . bmse001313 1 26 . . . bmse001313 1 27 . . . bmse001313 1 28 . . . bmse001313 1 29 . . . bmse001313 1 30 . . . bmse001313 1 31 . . . bmse001313 1 32 . . . bmse001313 1 33 . . . bmse001313 1 34 . . . bmse001313 1 35 . . . bmse001313 1 36 . . . bmse001313 1 37 . . . bmse001313 1 38 . . . bmse001313 1 39 . . . bmse001313 1 40 . . . bmse001313 1 41 . . . bmse001313 1 42 . . . bmse001313 1 43 . . . bmse001313 1 44 . . . bmse001313 1 45 . . . bmse001313 1 46 . . . bmse001313 1 47 . . . bmse001313 1 48 . . . bmse001313 1 49 . . . bmse001313 1 50 . . . bmse001313 1 51 . . . bmse001313 1 52 . . . bmse001313 1 53 . . . bmse001313 1 54 . . . bmse001313 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 . 0.5864983 . 'relative height' bmse001313 1 2 . 0.6445811 . 'relative height' bmse001313 1 3 . 0.2778736 . 'relative height' bmse001313 1 4 . 0.9965512 . 'relative height' bmse001313 1 5 . 0.5554884 . 'relative height' bmse001313 1 6 . 0.4451327 . 'relative height' bmse001313 1 7 . 0.1387853 . 'relative height' bmse001313 1 8 . 0.1248756 . 'relative height' bmse001313 1 9 . 2.377436 . 'relative height' bmse001313 1 10 . 0.1893859 . 'relative height' bmse001313 1 11 . 0.2304129 . 'relative height' bmse001313 1 12 . 0.2127064 . 'relative height' bmse001313 1 13 . 0.2392321 . 'relative height' bmse001313 1 14 . 0.2457552 . 'relative height' bmse001313 1 15 . 0.1975216 . 'relative height' bmse001313 1 16 . 0.2339627 . 'relative height' bmse001313 1 17 . 0.1991468 . 'relative height' bmse001313 1 18 . 0.268163 . 'relative height' bmse001313 1 19 . 0.2610872 . 'relative height' bmse001313 1 20 . 0.3695214 . 'relative height' bmse001313 1 21 . 0.3976771 . 'relative height' bmse001313 1 22 . 0.4049482 . 'relative height' bmse001313 1 23 . 0.4183659 . 'relative height' bmse001313 1 24 . 8.812939 . 'relative height' bmse001313 1 25 . 0.1526638 . 'relative height' bmse001313 1 26 . 4.264806 . 'relative height' bmse001313 1 27 . 4.305349 . 'relative height' bmse001313 1 28 . 4.824741 . 'relative height' bmse001313 1 29 . 0.05309341 . 'relative height' bmse001313 1 30 . 0.0560339 . 'relative height' bmse001313 1 31 . 0.06022968 . 'relative height' bmse001313 1 32 . 0.06513491 . 'relative height' bmse001313 1 33 . 0.07015827 . 'relative height' bmse001313 1 34 . 0.07748569 . 'relative height' bmse001313 1 35 . 0.08787548 . 'relative height' bmse001313 1 36 . 0.09917277 . 'relative height' bmse001313 1 37 . 0.1090047 . 'relative height' bmse001313 1 38 . 0.1194482 . 'relative height' bmse001313 1 39 . 15.0 . 'relative height' bmse001313 1 40 . 0.09984152 . 'relative height' bmse001313 1 41 . 0.08340301 . 'relative height' bmse001313 1 42 . 0.07083843 . 'relative height' bmse001313 1 43 . 0.05921839 . 'relative height' bmse001313 1 44 . 0.05464863 . 'relative height' bmse001313 1 45 . 0.1267797 . 'relative height' bmse001313 1 46 . 0.2630014 . 'relative height' bmse001313 1 47 . 0.3554516 . 'relative height' bmse001313 1 48 . 0.2399752 . 'relative height' bmse001313 1 49 . 0.1091081 . 'relative height' bmse001313 1 50 . 0.1470358 . 'relative height' bmse001313 1 51 . 0.2833263 . 'relative height' bmse001313 1 52 . 0.3709045 . 'relative height' bmse001313 1 53 . 0.254329 . 'relative height' bmse001313 1 54 . 0.1095608 . 'relative height' bmse001313 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 6.926587 . . . . . . . . . . . bmse001313 1 2 . 1 6.92325 . . . . . . . . . . . bmse001313 1 3 . 1 6.915615 . . . . . . . . . . . bmse001313 1 4 . 1 6.899167 . . . . . . . . . . . bmse001313 1 5 . 1 6.890292 . . . . . . . . . . . bmse001313 1 6 . 1 6.886881 . . . . . . . . . . . bmse001313 1 7 . 1 6.873707 . . . . . . . . . . . bmse001313 1 8 . 1 6.870307 . . . . . . . . . . . bmse001313 1 9 . 1 6.648256 . . . . . . . . . . . bmse001313 1 10 . 1 4.197621 . . . . . . . . . . . bmse001313 1 11 . 1 4.184235 . . . . . . . . . . . bmse001313 1 12 . 1 4.179774 . . . . . . . . . . . bmse001313 1 13 . 1 4.175289 . . . . . . . . . . . bmse001313 1 14 . 1 4.166142 . . . . . . . . . . . bmse001313 1 15 . 1 4.161663 . . . . . . . . . . . bmse001313 1 16 . 1 4.157129 . . . . . . . . . . . bmse001313 1 17 . 1 4.143786 . . . . . . . . . . . bmse001313 1 18 . 1 3.820611 . . . . . . . . . . . bmse001313 1 19 . 1 3.813412 . . . . . . . . . . . bmse001313 1 20 . 1 3.802433 . . . . . . . . . . . bmse001313 1 21 . 1 3.800153 . . . . . . . . . . . bmse001313 1 22 . 1 3.794686 . . . . . . . . . . . bmse001313 1 23 . 1 3.792337 . . . . . . . . . . . bmse001313 1 24 . 1 3.774093 . . . . . . . . . . . bmse001313 1 25 . 1 3.76389 . . . . . . . . . . . bmse001313 1 26 . 1 3.752803 . . . . . . . . . . . bmse001313 1 27 . 1 3.731157 . . . . . . . . . . . bmse001313 1 28 . 1 3.630597 . . . . . . . . . . . bmse001313 1 29 . 1 3.378664 . . . . . . . . . . . bmse001313 1 30 . 1 3.377679 . . . . . . . . . . . bmse001313 1 31 . 1 3.37668 . . . . . . . . . . . bmse001313 1 32 . 1 3.37571 . . . . . . . . . . . bmse001313 1 33 . 1 3.374701 . . . . . . . . . . . bmse001313 1 34 . 1 3.373669 . . . . . . . . . . . bmse001313 1 35 . 1 3.372657 . . . . . . . . . . . bmse001313 1 36 . 1 3.371702 . . . . . . . . . . . bmse001313 1 37 . 1 3.370751 . . . . . . . . . . . bmse001313 1 38 . 1 3.369746 . . . . . . . . . . . bmse001313 1 39 . 1 3.35254 . . . . . . . . . . . bmse001313 1 40 . 1 3.344196 . . . . . . . . . . . bmse001313 1 41 . 1 3.343156 . . . . . . . . . . . bmse001313 1 42 . 1 3.342192 . . . . . . . . . . . bmse001313 1 43 . 1 3.341187 . . . . . . . . . . . bmse001313 1 44 . 1 3.08222 . . . . . . . . . . . bmse001313 1 45 . 1 3.072294 . . . . . . . . . . . bmse001313 1 46 . 1 3.06327 . . . . . . . . . . . bmse001313 1 47 . 1 3.053759 . . . . . . . . . . . bmse001313 1 48 . 1 3.044165 . . . . . . . . . . . bmse001313 1 49 . 1 3.035026 . . . . . . . . . . . bmse001313 1 50 . 1 2.510387 . . . . . . . . . . . bmse001313 1 51 . 1 2.506853 . . . . . . . . . . . bmse001313 1 52 . 1 2.503209 . . . . . . . . . . . bmse001313 1 53 . 1 2.499629 . . . . . . . . . . . bmse001313 1 54 . 1 2.496068 . . . . . . . . . . . bmse001313 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 bmse001313 _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 . . . . . . bmse001313 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 . . bmse001313 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 . . . bmse001313 2 2 . . . bmse001313 2 3 . . . bmse001313 2 4 . . . bmse001313 2 5 . . . bmse001313 2 6 . . . bmse001313 2 7 . . . bmse001313 2 8 . . . bmse001313 2 9 . . . bmse001313 2 10 . . . bmse001313 2 11 . . . bmse001313 2 12 . . . bmse001313 2 13 . . . bmse001313 2 14 . . . bmse001313 2 15 . . . bmse001313 2 16 . . . bmse001313 2 17 . . . bmse001313 2 18 . . . bmse001313 2 19 . . . bmse001313 2 20 . . . bmse001313 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 . 0.4930479 . 'relative height' bmse001313 2 2 . 0.2996105 . 'relative height' bmse001313 2 3 . 0.2230659 . 'relative height' bmse001313 2 4 . 0.2477029 . 'relative height' bmse001313 2 5 . 0.2289353 . 'relative height' bmse001313 2 6 . 0.2631906 . 'relative height' bmse001313 2 7 . 0.3672806 . 'relative height' bmse001313 2 8 . 0.3853938 . 'relative height' bmse001313 2 9 . 0.3908345 . 'relative height' bmse001313 2 10 . 0.7251392 . 'relative height' bmse001313 2 11 . 0.3839069 . 'relative height' bmse001313 2 12 . 0.3721179 . 'relative height' bmse001313 2 13 . 0.3719549 . 'relative height' bmse001313 2 14 . 0.3770057 . 'relative height' bmse001313 2 15 . 0.4919473 . 'relative height' bmse001313 2 16 . 1.047625 . 'relative height' bmse001313 2 17 . 0.5490117 . 'relative height' bmse001313 2 18 . 0.4755379 . 'relative height' bmse001313 2 19 . 0.3664806 . 'relative height' bmse001313 2 20 . 0.3872841 . 'relative height' bmse001313 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 . 1 152.884094 . . . . . . . . . . . bmse001313 2 2 . 1 148.735458 . . . . . . . . . . . bmse001313 2 3 . 1 148.14653 . . . . . . . . . . . bmse001313 2 4 . 1 137.271179 . . . . . . . . . . . bmse001313 2 5 . 1 136.527908 . . . . . . . . . . . bmse001313 2 6 . 1 133.786575 . . . . . . . . . . . bmse001313 2 7 . 1 118.174263 . . . . . . . . . . . bmse001313 2 8 . 1 111.523621 . . . . . . . . . . . bmse001313 2 9 . 1 109.839256 . . . . . . . . . . . bmse001313 2 10 . 1 103.025986 . . . . . . . . . . . bmse001313 2 11 . 1 85.112495 . . . . . . . . . . . bmse001313 2 12 . 1 84.931931 . . . . . . . . . . . bmse001313 2 13 . 1 71.225372 . . . . . . . . . . . bmse001313 2 14 . 1 71.066826 . . . . . . . . . . . bmse001313 2 15 . 1 59.959625 . . . . . . . . . . . bmse001313 2 16 . 1 55.846153 . . . . . . . . . . . bmse001313 2 17 . 1 55.526901 . . . . . . . . . . . bmse001313 2 18 . 1 55.446903 . . . . . . . . . . . bmse001313 2 19 . 1 53.869778 . . . . . . . . . . . bmse001313 2 20 . 1 53.575527 . . . . . . . . . . . bmse001313 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 . . . . 19 152.884094 1 . 1 1 1 BMET001313 C19 . . . bmse001313 2 4 1 . . . . 14 137.271179 1 . 1 1 1 BMET001313 C14 . . . bmse001313 2 5 1 . . . . 23 136.527908 1 . 1 1 1 BMET001313 C23 . . . bmse001313 2 6 1 . . . . 13 133.786575 1 . 1 1 1 BMET001313 C13 . . . bmse001313 2 8 1 . . . . 8 111.523621 1 . 1 1 1 BMET001313 C8 . . . bmse001313 2 10 1 . . . . 9 103.025986 1 . 1 1 1 BMET001313 C9 . . . bmse001313 2 15 1 . . . . 5 59.959625 1 . 1 1 1 BMET001313 C5 . . . bmse001313 2 16 1 . . . . 3 55.846153 1 . 1 1 1 BMET001313 C3 . . . bmse001313 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 bmse001313 _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 . . . . . . bmse001313 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 . . bmse001313 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 . . . bmse001313 3 2 . . . bmse001313 3 3 . . . bmse001313 3 4 . . . bmse001313 3 5 . . . bmse001313 3 6 . . . bmse001313 3 7 . . . bmse001313 3 8 . . . bmse001313 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 . 7.850013 . 'relative height' bmse001313 3 2 . 7.958357 . 'relative height' bmse001313 3 3 . 8.640212 . 'relative height' bmse001313 3 4 . 15.0 . 'relative height' bmse001313 3 5 . 8.207005 . 'relative height' bmse001313 3 6 . 8.418513 . 'relative height' bmse001313 3 7 . 8.25627 . 'relative height' bmse001313 3 8 . 7.709875 . 'relative height' bmse001313 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 . 1 117.919044 . . . . . . . . . . . bmse001313 3 2 . 1 111.26519 . . . . . . . . . . . bmse001313 3 3 . 1 109.581039 . . . . . . . . . . . bmse001313 3 4 . 1 102.767914 . . . . . . . . . . . bmse001313 3 5 . 1 84.8564 . . . . . . . . . . . bmse001313 3 6 . 1 84.676193 . . . . . . . . . . . bmse001313 3 7 . 1 53.611267 . . . . . . . . . . . bmse001313 3 8 . 1 53.316196 . . . . . . . . . . . bmse001313 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 bmse001313 _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 . . . . . . bmse001313 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 . . bmse001313 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 . . . bmse001313 4 2 . . . bmse001313 4 3 . . . bmse001313 4 4 . . . bmse001313 4 5 . . . bmse001313 4 6 . . . bmse001313 4 7 . . . bmse001313 4 8 . . . bmse001313 4 9 . . . bmse001313 4 10 . . . bmse001313 4 11 . . . bmse001313 4 12 . . . bmse001313 4 13 . . . bmse001313 4 14 . . . bmse001313 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 . 3.335031 . 'relative height' bmse001313 4 2 . 4.107115 . 'relative height' bmse001313 4 3 . 4.451709 . 'relative height' bmse001313 4 4 . 6.557347 . 'relative height' bmse001313 4 5 . 3.127 . 'relative height' bmse001313 4 6 . 3.370718 . 'relative height' bmse001313 4 7 . -5.054471 . 'relative height' bmse001313 4 8 . -5.278059 . 'relative height' bmse001313 4 9 . 9.798321 . 'relative height' bmse001313 4 10 . 15.0 . 'relative height' bmse001313 4 11 . 6.781849 . 'relative height' bmse001313 4 12 . 6.941861 . 'relative height' bmse001313 4 13 . 4.015413 . 'relative height' bmse001313 4 14 . 3.333892 . 'relative height' bmse001313 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 . 1 117.917999 . . . . . . . . . . . bmse001313 4 2 . 1 111.263367 . . . . . . . . . . . bmse001313 4 3 . 1 109.579514 . . . . . . . . . . . bmse001313 4 4 . 1 102.765594 . . . . . . . . . . . bmse001313 4 5 . 1 84.855545 . . . . . . . . . . . bmse001313 4 6 . 1 84.675514 . . . . . . . . . . . bmse001313 4 7 . 1 70.96743 . . . . . . . . . . . bmse001313 4 8 . 1 70.808823 . . . . . . . . . . . bmse001313 4 9 . 1 59.701992 . . . . . . . . . . . bmse001313 4 10 . 1 55.589523 . . . . . . . . . . . bmse001313 4 11 . 1 55.265957 . . . . . . . . . . . bmse001313 4 12 . 1 55.186493 . . . . . . . . . . . bmse001313 4 13 . 1 53.610329 . . . . . . . . . . . bmse001313 4 14 . 1 53.314873 . . . . . . . . . . . bmse001313 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 bmse001313 _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 . . . . . . bmse001313 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001313 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 . . bmse001313 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 . . . bmse001313 5 2 . . . bmse001313 5 3 . . . bmse001313 5 4 . . . bmse001313 5 5 . . . bmse001313 5 6 . . . bmse001313 5 7 . . . bmse001313 5 8 . . . bmse001313 5 9 . . . bmse001313 5 10 . . . bmse001313 5 11 . . . bmse001313 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 . 178193.7578125 . 'relative height' bmse001313 5 2 . 174847.51953125 . 'relative height' bmse001313 5 3 . 242036.26171875 . 'relative height' bmse001313 5 4 . 541611.44140625 . 'relative height' bmse001313 5 5 . 466397.328125 . 'relative height' bmse001313 5 6 . 195254.015625 . 'relative height' bmse001313 5 7 . 254760.39453125 . 'relative height' bmse001313 5 8 . 564763.1953125 . 'relative height' bmse001313 5 9 . 1002327.14453125 . 'relative height' bmse001313 5 10 . 923587.62890625 . 'relative height' bmse001313 5 11 . 305924.3671875 . 'relative height' bmse001313 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 . 1 117.86256650004991 . . . . . . . . . . . bmse001313 5 1 . 2 6.893201923689591 . . . . . . . . . . . bmse001313 5 2 . 1 111.26578106161428 . . . . . . . . . . . bmse001313 5 2 . 2 6.901800512367791 . . . . . . . . . . . bmse001313 5 3 . 1 109.57429761586155 . . . . . . . . . . . bmse001313 5 3 . 2 6.932373272112498 . . . . . . . . . . . bmse001313 5 4 . 1 102.7745341639356 . . . . . . . . . . . bmse001313 5 4 . 2 6.662950826862261 . . . . . . . . . . . bmse001313 5 5 . 1 84.75942999836154 . . . . . . . . . . . bmse001313 5 5 . 2 4.675961882583102 . . . . . . . . . . . bmse001313 5 6 . 1 71.02082556674775 . . . . . . . . . . . bmse001313 5 6 . 2 3.817024312763668 . . . . . . . . . . . bmse001313 5 7 . 1 70.975182362656 . . . . . . . . . . . bmse001313 5 7 . 2 4.185446412536592 . . . . . . . . . . . bmse001313 5 8 . 1 59.72482746787596 . . . . . . . . . . . bmse001313 5 8 . 2 3.6426102325304255 . . . . . . . . . . . bmse001313 5 9 . 1 55.60722609944065 . . . . . . . . . . . bmse001313 5 9 . 2 3.7850417474463405 . . . . . . . . . . . bmse001313 5 10 . 1 55.17585833703315 . . . . . . . . . . . bmse001313 5 10 . 2 3.7547371698046565 . . . . . . . . . . . bmse001313 5 11 . 1 53.52881778965902 . . . . . . . . . . . bmse001313 5 11 . 2 3.0698537151025964 . . . . . . . . . . . bmse001313 5 stop_ save_