######################### # 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 bmse001234 _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 . . . . . . bmse001234 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 . . bmse001234 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 . . . bmse001234 1 2 . . . bmse001234 1 3 . . . bmse001234 1 4 . . . bmse001234 1 5 . . . bmse001234 1 6 . . . bmse001234 1 7 . . . bmse001234 1 8 . . . bmse001234 1 9 . . . bmse001234 1 10 . . . bmse001234 1 11 . . . bmse001234 1 12 . . . bmse001234 1 13 . . . bmse001234 1 14 . . . bmse001234 1 15 . . . bmse001234 1 16 . . . bmse001234 1 17 . . . bmse001234 1 18 . . . bmse001234 1 19 . . . bmse001234 1 20 . . . bmse001234 1 21 . . . bmse001234 1 22 . . . bmse001234 1 23 . . . bmse001234 1 24 . . . bmse001234 1 25 . . . bmse001234 1 26 . . . bmse001234 1 27 . . . bmse001234 1 28 . . . bmse001234 1 29 . . . bmse001234 1 30 . . . bmse001234 1 31 . . . bmse001234 1 32 . . . bmse001234 1 33 . . . bmse001234 1 34 . . . bmse001234 1 35 . . . bmse001234 1 36 . . . bmse001234 1 37 . . . bmse001234 1 38 . . . bmse001234 1 39 . . . bmse001234 1 40 . . . bmse001234 1 41 . . . bmse001234 1 42 . . . bmse001234 1 43 . . . bmse001234 1 44 . . . bmse001234 1 45 . . . bmse001234 1 46 . . . bmse001234 1 47 . . . bmse001234 1 48 . . . bmse001234 1 49 . . . bmse001234 1 50 . . . bmse001234 1 51 . . . bmse001234 1 52 . . . bmse001234 1 53 . . . bmse001234 1 54 . . . bmse001234 1 55 . . . bmse001234 1 56 . . . bmse001234 1 57 . . . bmse001234 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 . 2.50 . 'relative height' bmse001234 1 2 . 0.74 . 'relative height' bmse001234 1 3 . 1.95 . 'relative height' bmse001234 1 4 . 1.63 . 'relative height' bmse001234 1 5 . 0.62 . 'relative height' bmse001234 1 6 . 2.28 . 'relative height' bmse001234 1 7 . 2.56 . 'relative height' bmse001234 1 8 . 3.16 . 'relative height' bmse001234 1 9 . 3.37 . 'relative height' bmse001234 1 10 . 2.52 . 'relative height' bmse001234 1 11 . 0.93 . 'relative height' bmse001234 1 12 . 1.02 . 'relative height' bmse001234 1 13 . 12.00 . 'relative height' bmse001234 1 14 . 0.10 . 'relative height' bmse001234 1 15 . 0.10 . 'relative height' bmse001234 1 16 . 0.14 . 'relative height' bmse001234 1 17 . 15.00 . 'relative height' bmse001234 1 18 . 0.20 . 'relative height' bmse001234 1 19 . 0.16 . 'relative height' bmse001234 1 20 . 0.13 . 'relative height' bmse001234 1 21 . 0.11 . 'relative height' bmse001234 1 22 . 1.00 . 'relative height' bmse001234 1 23 . 0.41 . 'relative height' bmse001234 1 24 . 0.46 . 'relative height' bmse001234 1 25 . 13.01 . 'relative height' bmse001234 1 26 . 1.36 . 'relative height' bmse001234 1 27 . 0.52 . 'relative height' bmse001234 1 28 . 0.45 . 'relative height' bmse001234 1 29 . 0.30 . 'relative height' bmse001234 1 30 . 0.34 . 'relative height' bmse001234 1 31 . 0.32 . 'relative height' bmse001234 1 32 . 0.32 . 'relative height' bmse001234 1 33 . 0.35 . 'relative height' bmse001234 1 34 . 0.36 . 'relative height' bmse001234 1 35 . 0.14 . 'relative height' bmse001234 1 36 . 0.14 . 'relative height' bmse001234 1 37 . 0.18 . 'relative height' bmse001234 1 38 . 0.31 . 'relative height' bmse001234 1 39 . 0.18 . 'relative height' bmse001234 1 40 . 0.21 . 'relative height' bmse001234 1 41 . 0.17 . 'relative height' bmse001234 1 42 . 0.49 . 'relative height' bmse001234 1 43 . 0.40 . 'relative height' bmse001234 1 44 . 0.37 . 'relative height' bmse001234 1 45 . 0.37 . 'relative height' bmse001234 1 46 . 0.37 . 'relative height' bmse001234 1 47 . 0.58 . 'relative height' bmse001234 1 48 . 1.33 . 'relative height' bmse001234 1 49 . 1.88 . 'relative height' bmse001234 1 50 . 1.26 . 'relative height' bmse001234 1 51 . 0.52 . 'relative height' bmse001234 1 52 . 0.27 . 'relative height' bmse001234 1 53 . 0.33 . 'relative height' bmse001234 1 54 . 0.53 . 'relative height' bmse001234 1 55 . 0.48 . 'relative height' bmse001234 1 56 . 0.31 . 'relative height' bmse001234 1 57 . 0.22 . 'relative height' bmse001234 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 6.9180 . . . . . . . . . . . bmse001234 1 2 . 1 6.8952 . . . . . . . . . . . bmse001234 1 3 . 1 6.8783 . . . . . . . . . . . bmse001234 1 4 . 1 6.8596 . . . . . . . . . . . bmse001234 1 5 . 1 6.8428 . . . . . . . . . . . bmse001234 1 6 . 1 6.6685 . . . . . . . . . . . bmse001234 1 7 . 1 5.9533 . . . . . . . . . . . bmse001234 1 8 . 1 5.9514 . . . . . . . . . . . bmse001234 1 9 . 1 5.9450 . . . . . . . . . . . bmse001234 1 10 . 1 5.9431 . . . . . . . . . . . bmse001234 1 11 . 1 4.0694 . . . . . . . . . . . bmse001234 1 12 . 1 4.0379 . . . . . . . . . . . bmse001234 1 13 . 1 3.7715 . . . . . . . . . . . bmse001234 1 14 . 1 3.7542 . . . . . . . . . . . bmse001234 1 15 . 1 3.7292 . . . . . . . . . . . bmse001234 1 16 . 1 3.7282 . . . . . . . . . . . bmse001234 1 17 . 1 3.7215 . . . . . . . . . . . bmse001234 1 18 . 1 3.7153 . . . . . . . . . . . bmse001234 1 19 . 1 3.7143 . . . . . . . . . . . bmse001234 1 20 . 1 3.7133 . . . . . . . . . . . bmse001234 1 21 . 1 3.7123 . . . . . . . . . . . bmse001234 1 22 . 1 3.3877 . . . . . . . . . . . bmse001234 1 23 . 1 3.3733 . . . . . . . . . . . bmse001234 1 24 . 1 3.3676 . . . . . . . . . . . bmse001234 1 25 . 1 3.3474 . . . . . . . . . . . bmse001234 1 26 . 1 3.3238 . . . . . . . . . . . bmse001234 1 27 . 1 3.2974 . . . . . . . . . . . bmse001234 1 28 . 1 3.2903 . . . . . . . . . . . bmse001234 1 29 . 1 3.1034 . . . . . . . . . . . bmse001234 1 30 . 1 3.0966 . . . . . . . . . . . bmse001234 1 31 . 1 3.0927 . . . . . . . . . . . bmse001234 1 32 . 1 3.0845 . . . . . . . . . . . bmse001234 1 33 . 1 3.0811 . . . . . . . . . . . bmse001234 1 34 . 1 3.0742 . . . . . . . . . . . bmse001234 1 35 . 1 2.9345 . . . . . . . . . . . bmse001234 1 36 . 1 2.9244 . . . . . . . . . . . bmse001234 1 37 . 1 2.9103 . . . . . . . . . . . bmse001234 1 38 . 1 2.9019 . . . . . . . . . . . bmse001234 1 39 . 1 2.8932 . . . . . . . . . . . bmse001234 1 40 . 1 2.8795 . . . . . . . . . . . bmse001234 1 41 . 1 2.8693 . . . . . . . . . . . bmse001234 1 42 . 1 2.6139 . . . . . . . . . . . bmse001234 1 43 . 1 2.5820 . . . . . . . . . . . bmse001234 1 44 . 1 2.5558 . . . . . . . . . . . bmse001234 1 45 . 1 2.5332 . . . . . . . . . . . bmse001234 1 46 . 1 2.5248 . . . . . . . . . . . bmse001234 1 47 . 1 2.5092 . . . . . . . . . . . bmse001234 1 48 . 1 2.5057 . . . . . . . . . . . bmse001234 1 49 . 1 2.5021 . . . . . . . . . . . bmse001234 1 50 . 1 2.4986 . . . . . . . . . . . bmse001234 1 51 . 1 2.4951 . . . . . . . . . . . bmse001234 1 52 . 1 2.4753 . . . . . . . . . . . bmse001234 1 53 . 1 2.4686 . . . . . . . . . . . bmse001234 1 54 . 1 2.4525 . . . . . . . . . . . bmse001234 1 55 . 1 2.4458 . . . . . . . . . . . bmse001234 1 56 . 1 2.4295 . . . . . . . . . . . bmse001234 1 57 . 1 2.4229 . . . . . . . . . . . bmse001234 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 bmse001234 _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 . . . . . . bmse001234 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 . . bmse001234 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 . . . bmse001234 2 2 . . . bmse001234 2 3 . . . bmse001234 2 4 . . . bmse001234 2 5 . . . bmse001234 2 6 . . . bmse001234 2 7 . . . bmse001234 2 8 . . . bmse001234 2 9 . . . bmse001234 2 10 . . . bmse001234 2 11 . . . bmse001234 2 12 . . . bmse001234 2 13 . . . bmse001234 2 14 . . . bmse001234 2 15 . . . bmse001234 2 16 . . . bmse001234 2 17 . . . bmse001234 2 18 . . . bmse001234 2 19 . . . bmse001234 2 20 . . . bmse001234 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 . 0.24 . 'relative height' bmse001234 2 2 . 0.30 . 'relative height' bmse001234 2 3 . 0.31 . 'relative height' bmse001234 2 4 . 0.30 . 'relative height' bmse001234 2 5 . 0.30 . 'relative height' bmse001234 2 6 . 0.27 . 'relative height' bmse001234 2 7 . 0.32 . 'relative height' bmse001234 2 8 . 0.27 . 'relative height' bmse001234 2 9 . 0.39 . 'relative height' bmse001234 2 10 . 0.38 . 'relative height' bmse001234 2 11 . 0.39 . 'relative height' bmse001234 2 12 . 0.40 . 'relative height' bmse001234 2 13 . 0.40 . 'relative height' bmse001234 2 14 . 0.57 . 'relative height' bmse001234 2 15 . 0.42 . 'relative height' bmse001234 2 16 . 0.47 . 'relative height' bmse001234 2 17 . 0.33 . 'relative height' bmse001234 2 18 . 0.32 . 'relative height' bmse001234 2 19 . 0.34 . 'relative height' bmse001234 2 20 . 0.34 . 'relative height' bmse001234 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 . 1 149.8477 . . . . . . . . . . . bmse001234 2 2 . 1 145.7451 . . . . . . . . . . . bmse001234 2 3 . 1 145.4431 . . . . . . . . . . . bmse001234 2 4 . 1 144.3498 . . . . . . . . . . . bmse001234 2 5 . 1 130.8820 . . . . . . . . . . . bmse001234 2 6 . 1 128.2697 . . . . . . . . . . . bmse001234 2 7 . 1 127.5737 . . . . . . . . . . . bmse001234 2 8 . 1 127.5247 . . . . . . . . . . . bmse001234 2 9 . 1 123.7496 . . . . . . . . . . . bmse001234 2 10 . 1 111.1222 . . . . . . . . . . . bmse001234 2 11 . 1 108.0949 . . . . . . . . . . . bmse001234 2 12 . 1 105.7587 . . . . . . . . . . . bmse001234 2 13 . 1 100.5619 . . . . . . . . . . . bmse001234 2 14 . 1 59.5859 . . . . . . . . . . . bmse001234 2 15 . 1 59.0805 . . . . . . . . . . . bmse001234 2 16 . 1 55.6902 . . . . . . . . . . . bmse001234 2 17 . 1 53.3454 . . . . . . . . . . . bmse001234 2 18 . 1 50.7574 . . . . . . . . . . . bmse001234 2 19 . 1 35.7832 . . . . . . . . . . . bmse001234 2 20 . 1 29.0233 . . . . . . . . . . . bmse001234 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 . . . . 17 149.8477 1 . 1 1 1 BMET001234 C17 . . . bmse001234 2 4 1 . . . . 20 144.3498 1 . 1 1 1 BMET001234 C20 . . . bmse001234 2 13 1 . . . . 11 100.5619 1 . 1 1 1 BMET001234 C11 . . . bmse001234 2 15 1 . . . . 16 59.0805 1 . 1 1 1 BMET001234 C16 . . . bmse001234 2 17 1 . . . . 10 53.3454 1 . 1 1 1 BMET001234 C10 . . . bmse001234 2 18 1 . . . . 6 50.7574 1 . 1 1 1 BMET001234 C6 . . . bmse001234 2 19 1 . . . . 7 35.7832 1 . 1 1 1 BMET001234 C7 . . . bmse001234 2 20 1 . . . . 5 29.0233 1 . 1 1 1 BMET001234 C5 . . . bmse001234 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 bmse001234 _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 . . . . . . bmse001234 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 . . bmse001234 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 . . . bmse001234 3 2 . . . bmse001234 3 3 . . . bmse001234 3 4 . . . bmse001234 3 5 . . . bmse001234 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 . 14.78 . 'relative height' bmse001234 3 2 . 12.97 . 'relative height' bmse001234 3 3 . 14.53 . 'relative height' bmse001234 3 4 . 14.03 . 'relative height' bmse001234 3 5 . 15.00 . 'relative height' bmse001234 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 . 1 123.4840 . . . . . . . . . . . bmse001234 3 2 . 1 110.8557 . . . . . . . . . . . bmse001234 3 3 . 1 107.8297 . . . . . . . . . . . bmse001234 3 4 . 1 105.4939 . . . . . . . . . . . bmse001234 3 5 . 1 58.8156 . . . . . . . . . . . bmse001234 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 bmse001234 _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 . . . . . . bmse001234 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 . . bmse001234 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 . . . bmse001234 4 2 . . . bmse001234 4 3 . . . bmse001234 4 4 . . . bmse001234 4 5 . . . bmse001234 4 6 . . . bmse001234 4 7 . . . bmse001234 4 8 . . . bmse001234 4 9 . . . bmse001234 4 10 . . . bmse001234 4 11 . . . bmse001234 4 12 . . . bmse001234 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 . 4.61 . 'relative height' bmse001234 4 2 . 3.02 . 'relative height' bmse001234 4 3 . 3.73 . 'relative height' bmse001234 4 4 . 3.20 . 'relative height' bmse001234 4 5 . -3.98 . 'relative height' bmse001234 4 6 . 15.00 . 'relative height' bmse001234 4 7 . 4.47 . 'relative height' bmse001234 4 8 . 14.82 . 'relative height' bmse001234 4 9 . -4.22 . 'relative height' bmse001234 4 10 . -3.87 . 'relative height' bmse001234 4 11 . -4.44 . 'relative height' bmse001234 4 12 . -4.22 . 'relative height' bmse001234 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 . 1 123.7453 . . . . . . . . . . . bmse001234 4 2 . 1 111.1159 . . . . . . . . . . . bmse001234 4 3 . 1 108.0916 . . . . . . . . . . . bmse001234 4 4 . 1 105.7539 . . . . . . . . . . . bmse001234 4 5 . 1 100.5563 . . . . . . . . . . . bmse001234 4 6 . 1 59.5812 . . . . . . . . . . . bmse001234 4 7 . 1 59.0757 . . . . . . . . . . . bmse001234 4 8 . 1 55.6861 . . . . . . . . . . . bmse001234 4 9 . 1 53.3416 . . . . . . . . . . . bmse001234 4 10 . 1 50.7526 . . . . . . . . . . . bmse001234 4 11 . 1 35.7777 . . . . . . . . . . . bmse001234 4 12 . 1 29.0198 . . . . . . . . . . . bmse001234 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 bmse001234 _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' . . 165.64 ppm . . . . . . bmse001234 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001234 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 . . bmse001234 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 . . . bmse001234 5 2 . . . bmse001234 5 3 . . . bmse001234 5 4 . . . bmse001234 5 5 . . . bmse001234 5 6 . . . bmse001234 5 7 . . . bmse001234 5 8 . . . bmse001234 5 9 . . . bmse001234 5 10 . . . bmse001234 5 11 . . . bmse001234 5 12 . . . bmse001234 5 13 . . . bmse001234 5 14 . . . bmse001234 5 15 . . . bmse001234 5 16 . . . bmse001234 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 . 142427.02 . 'relative height' bmse001234 5 2 . 162645.63 . 'relative height' bmse001234 5 3 . 214690.33 . 'relative height' bmse001234 5 4 . 216944.65 . 'relative height' bmse001234 5 5 . 332782.80 . 'relative height' bmse001234 5 6 . 498350.29 . 'relative height' bmse001234 5 7 . 143057.69 . 'relative height' bmse001234 5 8 . 561193.99 . 'relative height' bmse001234 5 9 . 73027.38 . 'relative height' bmse001234 5 10 . 65874.53 . 'relative height' bmse001234 5 11 . 59719.28 . 'relative height' bmse001234 5 12 . 90622.22 . 'relative height' bmse001234 5 13 . 51188.86 . 'relative height' bmse001234 5 14 . 60983.26 . 'relative height' bmse001234 5 15 . 75474.18 . 'relative height' bmse001234 5 16 . 48623.69 . 'relative height' bmse001234 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 . 1 123.4784 . . . . . . . . . . . bmse001234 5 1 . 2 6.8742 . . . . . . . . . . . bmse001234 5 2 . 1 110.8567 . . . . . . . . . . . bmse001234 5 2 . 2 6.8895 . . . . . . . . . . . bmse001234 5 3 . 1 105.5499 . . . . . . . . . . . bmse001234 5 3 . 2 6.9256 . . . . . . . . . . . bmse001234 5 4 . 1 107.7824 . . . . . . . . . . . bmse001234 5 4 . 2 6.6811 . . . . . . . . . . . bmse001234 5 5 . 1 100.3529 . . . . . . . . . . . bmse001234 5 5 . 2 5.9637 . . . . . . . . . . . bmse001234 5 6 . 1 59.3916 . . . . . . . . . . . bmse001234 5 6 . 2 3.7329 . . . . . . . . . . . bmse001234 5 7 . 1 58.7898 . . . . . . . . . . . bmse001234 5 7 . 2 3.4010 . . . . . . . . . . . bmse001234 5 8 . 1 55.5919 . . . . . . . . . . . bmse001234 5 8 . 2 3.7811 . . . . . . . . . . . bmse001234 5 9 . 1 53.2292 . . . . . . . . . . . bmse001234 5 9 . 2 3.3949 . . . . . . . . . . . bmse001234 5 10 . 1 53.2673 . . . . . . . . . . . bmse001234 5 10 . 2 4.0638 . . . . . . . . . . . bmse001234 5 11 . 1 50.6382 . . . . . . . . . . . bmse001234 5 11 . 2 2.4695 . . . . . . . . . . . bmse001234 5 12 . 1 50.6382 . . . . . . . . . . . bmse001234 5 12 . 2 3.1082 . . . . . . . . . . . bmse001234 5 13 . 1 35.6083 . . . . . . . . . . . bmse001234 5 13 . 2 2.5193 . . . . . . . . . . . bmse001234 5 14 . 1 35.5707 . . . . . . . . . . . bmse001234 5 14 . 2 3.3274 . . . . . . . . . . . bmse001234 5 15 . 1 28.8777 . . . . . . . . . . . bmse001234 5 15 . 2 2.6222 . . . . . . . . . . . bmse001234 5 16 . 1 28.9905 . . . . . . . . . . . bmse001234 5 16 . 2 2.9157 . . . . . . . . . . . bmse001234 5 stop_ save_