######################### # 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 bmse001281 _Spectral_peak_list.ID 1 _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 . . . . . . bmse001281 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 . . bmse001281 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 . . . bmse001281 1 2 . . . bmse001281 1 3 . . . bmse001281 1 4 . . . bmse001281 1 5 . . . bmse001281 1 6 . . . bmse001281 1 7 . . . bmse001281 1 8 . . . bmse001281 1 9 . . . bmse001281 1 10 . . . bmse001281 1 11 . . . bmse001281 1 12 . . . bmse001281 1 13 . . . bmse001281 1 14 . . . bmse001281 1 15 . . . bmse001281 1 16 . . . bmse001281 1 17 . . . bmse001281 1 18 . . . bmse001281 1 19 . . . bmse001281 1 20 . . . bmse001281 1 21 . . . bmse001281 1 22 . . . bmse001281 1 23 . . . bmse001281 1 24 . . . bmse001281 1 25 . . . bmse001281 1 26 . . . bmse001281 1 27 . . . bmse001281 1 28 . . . bmse001281 1 29 . . . bmse001281 1 30 . . . bmse001281 1 31 . . . bmse001281 1 32 . . . bmse001281 1 33 . . . bmse001281 1 34 . . . bmse001281 1 35 . . . bmse001281 1 36 . . . bmse001281 1 37 . . . bmse001281 1 38 . . . bmse001281 1 39 . . . bmse001281 1 40 . . . bmse001281 1 41 . . . bmse001281 1 42 . . . bmse001281 1 43 . . . bmse001281 1 44 . . . bmse001281 1 45 . . . bmse001281 1 46 . . . bmse001281 1 47 . . . bmse001281 1 48 . . . bmse001281 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 . 2.08 . 'relative height' bmse001281 1 2 . 2.12 . 'relative height' bmse001281 1 3 . 3.05 . 'relative height' bmse001281 1 4 . 1.45 . 'relative height' bmse001281 1 5 . 1.41 . 'relative height' bmse001281 1 6 . 2.94 . 'relative height' bmse001281 1 7 . 3.42 . 'relative height' bmse001281 1 8 . 3.51 . 'relative height' bmse001281 1 9 . 2.71 . 'relative height' bmse001281 1 10 . 1.66 . 'relative height' bmse001281 1 11 . 1.63 . 'relative height' bmse001281 1 12 . 1.61 . 'relative height' bmse001281 1 13 . 1.54 . 'relative height' bmse001281 1 14 . 14.20 . 'relative height' bmse001281 1 15 . 0.13 . 'relative height' bmse001281 1 16 . 15.00 . 'relative height' bmse001281 1 17 . 12.98 . 'relative height' bmse001281 1 18 . 0.27 . 'relative height' bmse001281 1 19 . 0.52 . 'relative height' bmse001281 1 20 . 0.57 . 'relative height' bmse001281 1 21 . 0.58 . 'relative height' bmse001281 1 22 . 0.42 . 'relative height' bmse001281 1 23 . 0.88 . 'relative height' bmse001281 1 24 . 1.65 . 'relative height' bmse001281 1 25 . 2.15 . 'relative height' bmse001281 1 26 . 1.48 . 'relative height' bmse001281 1 27 . 0.65 . 'relative height' bmse001281 1 28 . 0.36 . 'relative height' bmse001281 1 29 . 0.53 . 'relative height' bmse001281 1 30 . 0.48 . 'relative height' bmse001281 1 31 . 11.23 . 'relative height' bmse001281 1 32 . 0.58 . 'relative height' bmse001281 1 33 . 0.34 . 'relative height' bmse001281 1 34 . 0.35 . 'relative height' bmse001281 1 35 . 0.40 . 'relative height' bmse001281 1 36 . 0.47 . 'relative height' bmse001281 1 37 . 0.58 . 'relative height' bmse001281 1 38 . 0.36 . 'relative height' bmse001281 1 39 . 0.40 . 'relative height' bmse001281 1 40 . 0.30 . 'relative height' bmse001281 1 41 . 0.30 . 'relative height' bmse001281 1 42 . 0.35 . 'relative height' bmse001281 1 43 . 0.33 . 'relative height' bmse001281 1 44 . 0.34 . 'relative height' bmse001281 1 45 . 0.33 . 'relative height' bmse001281 1 46 . 0.30 . 'relative height' bmse001281 1 47 . 0.30 . 'relative height' bmse001281 1 48 . 0.23 . 'relative height' bmse001281 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 7.2769 . . . . . . . . . . . bmse001281 1 2 . 1 7.2601 . . . . . . . . . . . bmse001281 1 3 . 1 6.4723 . . . . . . . . . . . bmse001281 1 4 . 1 6.1600 . . . . . . . . . . . bmse001281 1 5 . 1 6.1434 . . . . . . . . . . . bmse001281 1 6 . 1 6.0100 . . . . . . . . . . . bmse001281 1 7 . 1 6.0084 . . . . . . . . . . . bmse001281 1 8 . 1 6.0020 . . . . . . . . . . . bmse001281 1 9 . 1 6.0004 . . . . . . . . . . . bmse001281 1 10 . 1 5.5383 . . . . . . . . . . . bmse001281 1 11 . 1 5.5301 . . . . . . . . . . . bmse001281 1 12 . 1 4.2397 . . . . . . . . . . . bmse001281 1 13 . 1 4.2312 . . . . . . . . . . . bmse001281 1 14 . 1 3.9540 . . . . . . . . . . . bmse001281 1 15 . 1 3.9440 . . . . . . . . . . . bmse001281 1 16 . 1 3.8675 . . . . . . . . . . . bmse001281 1 17 . 1 3.8008 . . . . . . . . . . . bmse001281 1 18 . 1 2.5693 . . . . . . . . . . . bmse001281 1 19 . 1 2.5599 . . . . . . . . . . . bmse001281 1 20 . 1 2.5477 . . . . . . . . . . . bmse001281 1 21 . 1 2.5353 . . . . . . . . . . . bmse001281 1 22 . 1 2.5259 . . . . . . . . . . . bmse001281 1 23 . 1 2.5109 . . . . . . . . . . . bmse001281 1 24 . 1 2.5074 . . . . . . . . . . . bmse001281 1 25 . 1 2.5038 . . . . . . . . . . . bmse001281 1 26 . 1 2.5003 . . . . . . . . . . . bmse001281 1 27 . 1 2.4968 . . . . . . . . . . . bmse001281 1 28 . 1 2.4554 . . . . . . . . . . . bmse001281 1 29 . 1 2.4476 . . . . . . . . . . . bmse001281 1 30 . 1 2.4443 . . . . . . . . . . . bmse001281 1 31 . 1 2.4288 . . . . . . . . . . . bmse001281 1 32 . 1 2.4161 . . . . . . . . . . . bmse001281 1 33 . 1 2.4047 . . . . . . . . . . . bmse001281 1 34 . 1 2.3045 . . . . . . . . . . . bmse001281 1 35 . 1 2.2967 . . . . . . . . . . . bmse001281 1 36 . 1 2.2870 . . . . . . . . . . . bmse001281 1 37 . 1 2.2805 . . . . . . . . . . . bmse001281 1 38 . 1 2.2740 . . . . . . . . . . . bmse001281 1 39 . 1 2.2643 . . . . . . . . . . . bmse001281 1 40 . 1 2.2567 . . . . . . . . . . . bmse001281 1 41 . 1 1.9001 . . . . . . . . . . . bmse001281 1 42 . 1 1.8914 . . . . . . . . . . . bmse001281 1 43 . 1 1.8831 . . . . . . . . . . . bmse001281 1 44 . 1 1.8737 . . . . . . . . . . . bmse001281 1 45 . 1 1.8691 . . . . . . . . . . . bmse001281 1 46 . 1 1.8600 . . . . . . . . . . . bmse001281 1 47 . 1 1.8516 . . . . . . . . . . . bmse001281 1 48 . 1 1.8429 . . . . . . . . . . . bmse001281 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 bmse001281 _Spectral_peak_list.ID 2 _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 . . . . . . bmse001281 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 . . bmse001281 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 . . . bmse001281 2 2 . . . bmse001281 2 3 . . . bmse001281 2 4 . . . bmse001281 2 5 . . . bmse001281 2 6 . . . bmse001281 2 7 . . . bmse001281 2 8 . . . bmse001281 2 9 . . . bmse001281 2 10 . . . bmse001281 2 11 . . . bmse001281 2 12 . . . bmse001281 2 13 . . . bmse001281 2 14 . . . bmse001281 2 15 . . . bmse001281 2 16 . . . bmse001281 2 17 . . . bmse001281 2 18 . . . bmse001281 2 19 . . . bmse001281 2 20 . . . bmse001281 2 21 . . . bmse001281 2 22 . . . bmse001281 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 . 0.17 . 'relative height' bmse001281 2 2 . 0.20 . 'relative height' bmse001281 2 3 . 0.23 . 'relative height' bmse001281 2 4 . 0.19 . 'relative height' bmse001281 2 5 . 0.18 . 'relative height' bmse001281 2 6 . 0.21 . 'relative height' bmse001281 2 7 . 0.21 . 'relative height' bmse001281 2 8 . 0.18 . 'relative height' bmse001281 2 9 . 0.19 . 'relative height' bmse001281 2 10 . 0.26 . 'relative height' bmse001281 2 11 . 0.24 . 'relative height' bmse001281 2 12 . 0.21 . 'relative height' bmse001281 2 13 . 0.29 . 'relative height' bmse001281 2 14 . 0.26 . 'relative height' bmse001281 2 15 . 0.29 . 'relative height' bmse001281 2 16 . 0.44 . 'relative height' bmse001281 2 17 . 0.30 . 'relative height' bmse001281 2 18 . 0.35 . 'relative height' bmse001281 2 19 . 0.44 . 'relative height' bmse001281 2 20 . 0.23 . 'relative height' bmse001281 2 21 . 0.36 . 'relative height' bmse001281 2 22 . 0.23 . 'relative height' bmse001281 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 . 1 167.0220 . . . . . . . . . . . bmse001281 2 2 . 1 151.9298 . . . . . . . . . . . bmse001281 2 3 . 1 147.9603 . . . . . . . . . . . bmse001281 2 4 . 1 146.4205 . . . . . . . . . . . bmse001281 2 5 . 1 140.3546 . . . . . . . . . . . bmse001281 2 6 . 1 139.9026 . . . . . . . . . . . bmse001281 2 7 . 1 133.7789 . . . . . . . . . . . bmse001281 2 8 . 1 131.3306 . . . . . . . . . . . bmse001281 2 9 . 1 119.1951 . . . . . . . . . . . bmse001281 2 10 . 1 118.9027 . . . . . . . . . . . bmse001281 2 11 . 1 117.7516 . . . . . . . . . . . bmse001281 2 12 . 1 116.3199 . . . . . . . . . . . bmse001281 2 13 . 1 102.3119 . . . . . . . . . . . bmse001281 2 14 . 1 100.7359 . . . . . . . . . . . bmse001281 2 15 . 1 80.8107 . . . . . . . . . . . bmse001281 2 16 . 1 61.3754 . . . . . . . . . . . bmse001281 2 17 . 1 60.3707 . . . . . . . . . . . bmse001281 2 18 . 1 59.2027 . . . . . . . . . . . bmse001281 2 19 . 1 56.3980 . . . . . . . . . . . bmse001281 2 20 . 1 48.9241 . . . . . . . . . . . bmse001281 2 21 . 1 45.5218 . . . . . . . . . . . bmse001281 2 22 . 1 26.6620 . . . . . . . . . . . bmse001281 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 . . . . 22 167.0220 1 . 1 1 1 BMET001281 C22 . . . bmse001281 2 5 1 . . . . 12 140.3546 1 . 1 1 1 BMET001281 C12 . . . bmse001281 2 6 1 . . . . 21 139.9026 1 . 1 1 1 BMET001281 C21 . . . bmse001281 2 8 1 . . . . 15 131.3306 1 . 1 1 1 BMET001281 C15 . . . bmse001281 2 9 1 . . . . 16 119.1951 1 . 1 1 1 BMET001281 C16 . . . bmse001281 2 13 1 . . . . 9 102.3119 1 . 1 1 1 BMET001281 C9 . . . bmse001281 2 14 1 . . . . 10 100.7359 1 . 1 1 1 BMET001281 C10 . . . bmse001281 2 15 1 . . . . 18 80.8107 1 . 1 1 1 BMET001281 C18 . . . bmse001281 2 17 1 . . . . 17 60.3707 1 . 1 1 1 BMET001281 C17 . . . bmse001281 2 18 1 . . . . 4 59.2027 1 . 1 1 1 BMET001281 C4 . . . bmse001281 2 20 1 . . . . 8 48.9241 1 . 1 1 1 BMET001281 C8 . . . bmse001281 2 21 1 . . . . 1 45.5218 1 . 1 1 1 BMET001281 C1 . . . bmse001281 2 22 1 . . . . 7 26.6620 1 . 1 1 1 BMET001281 C7 . . . bmse001281 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 bmse001281 _Spectral_peak_list.ID 3 _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 . . . . . . bmse001281 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 . . bmse001281 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 . . . bmse001281 3 2 . . . bmse001281 3 3 . . . bmse001281 3 4 . . . bmse001281 3 5 . . . bmse001281 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 12.65 . 'relative height' bmse001281 3 2 . 12.26 . 'relative height' bmse001281 3 3 . 13.16 . 'relative height' bmse001281 3 4 . 13.97 . 'relative height' bmse001281 3 5 . 15.00 . 'relative height' bmse001281 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 . 1 118.7899 . . . . . . . . . . . bmse001281 3 2 . 1 117.6390 . . . . . . . . . . . bmse001281 3 3 . 1 102.2006 . . . . . . . . . . . bmse001281 3 4 . 1 80.6981 . . . . . . . . . . . bmse001281 3 5 . 1 60.2581 . . . . . . . . . . . bmse001281 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 bmse001281 _Spectral_peak_list.ID 4 _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 . . . . . . bmse001281 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 . . bmse001281 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 . . . bmse001281 4 2 . . . bmse001281 4 3 . . . bmse001281 4 4 . . . bmse001281 4 5 . . . bmse001281 4 6 . . . bmse001281 4 7 . . . bmse001281 4 8 . . . bmse001281 4 9 . . . bmse001281 4 10 . . . bmse001281 4 11 . . . bmse001281 4 12 . . . bmse001281 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 . 3.97 . 'relative height' bmse001281 4 2 . 4.16 . 'relative height' bmse001281 4 3 . 4.23 . 'relative height' bmse001281 4 4 . -3.67 . 'relative height' bmse001281 4 5 . 4.25 . 'relative height' bmse001281 4 6 . 13.59 . 'relative height' bmse001281 4 7 . 5.58 . 'relative height' bmse001281 4 8 . 12.59 . 'relative height' bmse001281 4 9 . 15.00 . 'relative height' bmse001281 4 10 . -4.50 . 'relative height' bmse001281 4 11 . 11.00 . 'relative height' bmse001281 4 12 . -3.68 . 'relative height' bmse001281 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 . 1 118.9021 . . . . . . . . . . . bmse001281 4 2 . 1 117.7518 . . . . . . . . . . . bmse001281 4 3 . 1 102.3147 . . . . . . . . . . . bmse001281 4 4 . 1 100.7386 . . . . . . . . . . . bmse001281 4 5 . 1 80.8116 . . . . . . . . . . . bmse001281 4 6 . 1 61.3777 . . . . . . . . . . . bmse001281 4 7 . 1 60.3729 . . . . . . . . . . . bmse001281 4 8 . 1 59.2025 . . . . . . . . . . . bmse001281 4 9 . 1 56.3986 . . . . . . . . . . . bmse001281 4 10 . 1 48.9261 . . . . . . . . . . . bmse001281 4 11 . 1 45.5228 . . . . . . . . . . . bmse001281 4 12 . 1 26.6637 . . . . . . . . . . . bmse001281 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 bmse001281 _Spectral_peak_list.ID 5 _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 . . . . . . bmse001281 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001281 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 . . bmse001281 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 . . . bmse001281 5 2 . . . bmse001281 5 3 . . . bmse001281 5 4 . . . bmse001281 5 5 . . . bmse001281 5 6 . . . bmse001281 5 7 . . . bmse001281 5 8 . . . bmse001281 5 9 . . . bmse001281 5 10 . . . bmse001281 5 11 . . . bmse001281 5 12 . . . bmse001281 5 13 . . . bmse001281 5 14 . . . bmse001281 5 15 . . . bmse001281 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 . 132388.12 . 'relative height' bmse001281 5 2 . 131295.71 . 'relative height' bmse001281 5 3 . 212437.71 . 'relative height' bmse001281 5 4 . 208414.25 . 'relative height' bmse001281 5 5 . 199794.38 . 'relative height' bmse001281 5 6 . 327001.19 . 'relative height' bmse001281 5 7 . 161693.32 . 'relative height' bmse001281 5 8 . 363806.77 . 'relative height' bmse001281 5 9 . 364530.13 . 'relative height' bmse001281 5 10 . 95165.50 . 'relative height' bmse001281 5 11 . 79308.41 . 'relative height' bmse001281 5 12 . 307312.71 . 'relative height' bmse001281 5 13 . 152481.84 . 'relative height' bmse001281 5 14 . 58518.18 . 'relative height' bmse001281 5 15 . 53847.29 . 'relative height' bmse001281 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 . 1 118.8741 . . . . . . . . . . . bmse001281 5 1 . 2 7.2694 . . . . . . . . . . . bmse001281 5 2 . 1 117.7200 . . . . . . . . . . . bmse001281 5 2 . 2 6.1537 . . . . . . . . . . . bmse001281 5 3 . 1 102.2327 . . . . . . . . . . . bmse001281 5 3 . 2 6.4683 . . . . . . . . . . . bmse001281 5 4 . 1 100.6540 . . . . . . . . . . . bmse001281 5 4 . 2 6.0056 . . . . . . . . . . . bmse001281 5 5 . 1 80.7736 . . . . . . . . . . . bmse001281 5 5 . 2 5.5349 . . . . . . . . . . . bmse001281 5 6 . 1 61.3586 . . . . . . . . . . . bmse001281 5 6 . 2 3.8709 . . . . . . . . . . . bmse001281 5 7 . 1 60.3865 . . . . . . . . . . . bmse001281 5 7 . 2 4.2341 . . . . . . . . . . . bmse001281 5 8 . 1 59.1788 . . . . . . . . . . . bmse001281 5 8 . 2 3.9570 . . . . . . . . . . . bmse001281 5 9 . 1 56.4098 . . . . . . . . . . . bmse001281 5 9 . 2 3.8034 . . . . . . . . . . . bmse001281 5 10 . 1 48.9144 . . . . . . . . . . . bmse001281 5 10 . 2 2.2832 . . . . . . . . . . . bmse001281 5 11 . 1 48.9407 . . . . . . . . . . . bmse001281 5 11 . 2 2.5410 . . . . . . . . . . . bmse001281 5 12 . 1 45.5428 . . . . . . . . . . . bmse001281 5 12 . 2 2.4279 . . . . . . . . . . . bmse001281 5 13 . 1 39.6952 . . . . . . . . . . . bmse001281 5 13 . 2 2.5019 . . . . . . . . . . . bmse001281 5 14 . 1 26.6564 . . . . . . . . . . . bmse001281 5 14 . 2 1.8716 . . . . . . . . . . . bmse001281 5 15 . 1 26.6759 . . . . . . . . . . . bmse001281 5 15 . 2 2.4233 . . . . . . . . . . . bmse001281 5 stop_ save_