######################### # 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 bmse001212 _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 . . . . . . bmse001212 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 . . bmse001212 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 . . . bmse001212 1 2 . . . bmse001212 1 3 . . . bmse001212 1 4 . . . bmse001212 1 5 . . . bmse001212 1 6 . . . bmse001212 1 7 . . . bmse001212 1 8 . . . bmse001212 1 9 . . . bmse001212 1 10 . . . bmse001212 1 11 . . . bmse001212 1 12 . . . bmse001212 1 13 . . . bmse001212 1 14 . . . bmse001212 1 15 . . . bmse001212 1 16 . . . bmse001212 1 17 . . . bmse001212 1 18 . . . bmse001212 1 19 . . . bmse001212 1 20 . . . bmse001212 1 21 . . . bmse001212 1 22 . . . bmse001212 1 23 . . . bmse001212 1 24 . . . bmse001212 1 25 . . . bmse001212 1 26 . . . bmse001212 1 27 . . . bmse001212 1 28 . . . bmse001212 1 29 . . . bmse001212 1 30 . . . bmse001212 1 31 . . . bmse001212 1 32 . . . bmse001212 1 33 . . . bmse001212 1 34 . . . bmse001212 1 35 . . . bmse001212 1 36 . . . bmse001212 1 37 . . . bmse001212 1 38 . . . bmse001212 1 39 . . . bmse001212 1 40 . . . bmse001212 1 41 . . . bmse001212 1 42 . . . bmse001212 1 43 . . . bmse001212 1 44 . . . bmse001212 1 45 . . . bmse001212 1 46 . . . bmse001212 1 47 . . . bmse001212 1 48 . . . bmse001212 1 49 . . . bmse001212 1 50 . . . bmse001212 1 51 . . . bmse001212 1 52 . . . bmse001212 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Peak_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Intensity_val_err _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 . 1.01 . 'relative height' bmse001212 1 2 . 1.02 . 'relative height' bmse001212 1 3 . 1.06 . 'relative height' bmse001212 1 4 . 1.02 . 'relative height' bmse001212 1 5 . 0.57 . 'relative height' bmse001212 1 6 . 0.57 . 'relative height' bmse001212 1 7 . 0.70 . 'relative height' bmse001212 1 8 . 1.11 . 'relative height' bmse001212 1 9 . 0.90 . 'relative height' bmse001212 1 10 . 0.95 . 'relative height' bmse001212 1 11 . 0.91 . 'relative height' bmse001212 1 12 . 1.52 . 'relative height' bmse001212 1 13 . 1.57 . 'relative height' bmse001212 1 14 . 1.03 . 'relative height' bmse001212 1 15 . 0.93 . 'relative height' bmse001212 1 16 . 0.79 . 'relative height' bmse001212 1 17 . 0.78 . 'relative height' bmse001212 1 18 . 0.95 . 'relative height' bmse001212 1 19 . 1.12 . 'relative height' bmse001212 1 20 . 0.85 . 'relative height' bmse001212 1 21 . 0.71 . 'relative height' bmse001212 1 22 . 0.66 . 'relative height' bmse001212 1 23 . 1.99 . 'relative height' bmse001212 1 24 . 1.93 . 'relative height' bmse001212 1 25 . 6.24 . 'relative height' bmse001212 1 26 . 0.89 . 'relative height' bmse001212 1 27 . 0.85 . 'relative height' bmse001212 1 28 . 1.07 . 'relative height' bmse001212 1 29 . 1.05 . 'relative height' bmse001212 1 30 . 1.01 . 'relative height' bmse001212 1 31 . 1.16 . 'relative height' bmse001212 1 32 . 0.83 . 'relative height' bmse001212 1 33 . 0.86 . 'relative height' bmse001212 1 34 . 0.87 . 'relative height' bmse001212 1 35 . 1.42 . 'relative height' bmse001212 1 36 . 0.62 . 'relative height' bmse001212 1 37 . 0.64 . 'relative height' bmse001212 1 38 . 2.58 . 'relative height' bmse001212 1 39 . 0.33 . 'relative height' bmse001212 1 40 . 1.90 . 'relative height' bmse001212 1 41 . 0.31 . 'relative height' bmse001212 1 42 . 0.32 . 'relative height' bmse001212 1 43 . 0.73 . 'relative height' bmse001212 1 44 . 1.23 . 'relative height' bmse001212 1 45 . 0.59 . 'relative height' bmse001212 1 46 . 0.53 . 'relative height' bmse001212 1 47 . 0.99 . 'relative height' bmse001212 1 48 . 1.36 . 'relative height' bmse001212 1 49 . 0.90 . 'relative height' bmse001212 1 50 . 0.46 . 'relative height' bmse001212 1 51 . 15.00 . 'relative height' bmse001212 1 52 . 0.54 . 'relative height' bmse001212 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 7.8319 . . . . . . . . . . . bmse001212 1 2 . 1 7.8286 . . . . . . . . . . . bmse001212 1 3 . 1 7.8156 . . . . . . . . . . . bmse001212 1 4 . 1 7.8124 . . . . . . . . . . . bmse001212 1 5 . 1 7.6096 . . . . . . . . . . . bmse001212 1 6 . 1 7.6062 . . . . . . . . . . . bmse001212 1 7 . 1 7.5948 . . . . . . . . . . . bmse001212 1 8 . 1 7.5925 . . . . . . . . . . . bmse001212 1 9 . 1 7.5892 . . . . . . . . . . . bmse001212 1 10 . 1 7.5779 . . . . . . . . . . . bmse001212 1 11 . 1 7.5745 . . . . . . . . . . . bmse001212 1 12 . 1 7.5279 . . . . . . . . . . . bmse001212 1 13 . 1 7.5256 . . . . . . . . . . . bmse001212 1 14 . 1 7.5108 . . . . . . . . . . . bmse001212 1 15 . 1 7.5085 . . . . . . . . . . . bmse001212 1 16 . 1 7.1998 . . . . . . . . . . . bmse001212 1 17 . 1 7.1974 . . . . . . . . . . . bmse001212 1 18 . 1 7.1849 . . . . . . . . . . . bmse001212 1 19 . 1 7.1834 . . . . . . . . . . . bmse001212 1 20 . 1 7.1813 . . . . . . . . . . . bmse001212 1 21 . 1 7.1689 . . . . . . . . . . . bmse001212 1 22 . 1 7.1664 . . . . . . . . . . . bmse001212 1 23 . 1 5.7487 . . . . . . . . . . . bmse001212 1 24 . 1 5.7418 . . . . . . . . . . . bmse001212 1 25 . 1 4.8935 . . . . . . . . . . . bmse001212 1 26 . 1 4.0638 . . . . . . . . . . . bmse001212 1 27 . 1 4.0569 . . . . . . . . . . . bmse001212 1 28 . 1 4.0423 . . . . . . . . . . . bmse001212 1 29 . 1 4.0354 . . . . . . . . . . . bmse001212 1 30 . 1 3.8787 . . . . . . . . . . . bmse001212 1 31 . 1 3.8610 . . . . . . . . . . . bmse001212 1 32 . 1 3.8572 . . . . . . . . . . . bmse001212 1 33 . 1 3.8394 . . . . . . . . . . . bmse001212 1 34 . 1 3.7920 . . . . . . . . . . . bmse001212 1 35 . 1 3.7729 . . . . . . . . . . . bmse001212 1 36 . 1 3.7643 . . . . . . . . . . . bmse001212 1 37 . 1 3.7331 . . . . . . . . . . . bmse001212 1 38 . 1 3.7247 . . . . . . . . . . . bmse001212 1 39 . 1 3.7168 . . . . . . . . . . . bmse001212 1 40 . 1 3.7059 . . . . . . . . . . . bmse001212 1 41 . 1 3.6972 . . . . . . . . . . . bmse001212 1 42 . 1 3.6957 . . . . . . . . . . . bmse001212 1 43 . 1 3.5150 . . . . . . . . . . . bmse001212 1 44 . 1 3.4966 . . . . . . . . . . . bmse001212 1 45 . 1 3.4785 . . . . . . . . . . . bmse001212 1 46 . 1 3.3123 . . . . . . . . . . . bmse001212 1 47 . 1 3.3090 . . . . . . . . . . . bmse001212 1 48 . 1 3.3057 . . . . . . . . . . . bmse001212 1 49 . 1 3.3024 . . . . . . . . . . . bmse001212 1 50 . 1 3.2992 . . . . . . . . . . . bmse001212 1 51 . 1 1.9994 . . . . . . . . . . . bmse001212 1 52 . 1 1.9945 . . . . . . . . . . . bmse001212 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 bmse001212 _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 . . . . . . bmse001212 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 . . bmse001212 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 . . . bmse001212 2 2 . . . bmse001212 2 3 . . . bmse001212 2 4 . . . bmse001212 2 5 . . . bmse001212 2 6 . . . bmse001212 2 7 . . . bmse001212 2 8 . . . bmse001212 2 9 . . . bmse001212 2 10 . . . bmse001212 2 11 . . . bmse001212 2 12 . . . bmse001212 2 13 . . . bmse001212 2 14 . . . bmse001212 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 . 0.26 . 'relative height' bmse001212 2 2 . 0.64 . 'relative height' bmse001212 2 3 . 0.18 . 'relative height' bmse001212 2 4 . 0.52 . 'relative height' bmse001212 2 5 . 0.92 . 'relative height' bmse001212 2 6 . 0.76 . 'relative height' bmse001212 2 7 . 0.69 . 'relative height' bmse001212 2 8 . 0.70 . 'relative height' bmse001212 2 9 . 0.65 . 'relative height' bmse001212 2 10 . 0.72 . 'relative height' bmse001212 2 11 . 0.77 . 'relative height' bmse001212 2 12 . 0.60 . 'relative height' bmse001212 2 13 . 0.83 . 'relative height' bmse001212 2 14 . 1.14 . 'relative height' bmse001212 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 . 1 173.9959 . . . . . . . . . . . bmse001212 2 2 . 1 150.8350 . . . . . . . . . . . bmse001212 2 3 . 1 142.3989 . . . . . . . . . . . bmse001212 2 4 . 1 135.2755 . . . . . . . . . . . bmse001212 2 5 . 1 126.1971 . . . . . . . . . . . bmse001212 2 6 . 1 123.6247 . . . . . . . . . . . bmse001212 2 7 . 1 119.3536 . . . . . . . . . . . bmse001212 2 8 . 1 98.8048 . . . . . . . . . . . bmse001212 2 9 . 1 75.5853 . . . . . . . . . . . bmse001212 2 10 . 1 72.2788 . . . . . . . . . . . bmse001212 2 11 . 1 71.7248 . . . . . . . . . . . bmse001212 2 12 . 1 62.2935 . . . . . . . . . . . bmse001212 2 13 . 1 55.4561 . . . . . . . . . . . bmse001212 2 14 . 1 22.6239 . . . . . . . . . . . bmse001212 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 . . . . 7 173.9959 1 . 1 1 1 BMET001212 C7 . . . bmse001212 2 2 1 . . . . 9 150.8350 1 . 1 1 1 BMET001212 C9 . . . bmse001212 2 3 1 . . . . 8 142.3989 1 . 1 1 1 BMET001212 C8 . . . bmse001212 2 8 1 . . . . 14 98.8048 1 . 1 1 1 BMET001212 C14 . . . bmse001212 2 9 1 . . . . 10 75.5853 1 . 1 1 1 BMET001212 C10 . . . bmse001212 2 10 1 . . . . 13 72.2788 1 . 1 1 1 BMET001212 C13 . . . bmse001212 2 11 1 . . . . 12 71.7248 1 . 1 1 1 BMET001212 C12 . . . bmse001212 2 12 1 . . . . 6 62.2935 1 . 1 1 1 BMET001212 C6 . . . bmse001212 2 13 1 . . . . 11 55.4561 1 . 1 1 1 BMET001212 C11 . . . bmse001212 2 14 1 . . . . 1 22.6239 1 . 1 1 1 BMET001212 C1 . . . bmse001212 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 bmse001212 _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 . . . . . . bmse001212 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 . . bmse001212 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 . . . bmse001212 3 2 . . . bmse001212 3 3 . . . bmse001212 3 4 . . . bmse001212 3 5 . . . bmse001212 3 6 . . . bmse001212 3 7 . . . bmse001212 3 8 . . . bmse001212 3 9 . . . bmse001212 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 . 12.04 . 'relative height' bmse001212 3 2 . 12.21 . 'relative height' bmse001212 3 3 . 10.51 . 'relative height' bmse001212 3 4 . 15.00 . 'relative height' bmse001212 3 5 . 13.92 . 'relative height' bmse001212 3 6 . 13.91 . 'relative height' bmse001212 3 7 . 8.21 . 'relative height' bmse001212 3 8 . 12.05 . 'relative height' bmse001212 3 9 . 8.07 . 'relative height' bmse001212 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 . 1 135.2652 . . . . . . . . . . . bmse001212 3 2 . 1 126.1884 . . . . . . . . . . . bmse001212 3 3 . 1 123.6154 . . . . . . . . . . . bmse001212 3 4 . 1 119.3450 . . . . . . . . . . . bmse001212 3 5 . 1 98.7928 . . . . . . . . . . . bmse001212 3 6 . 1 75.5739 . . . . . . . . . . . bmse001212 3 7 . 1 72.2704 . . . . . . . . . . . bmse001212 3 8 . 1 71.7150 . . . . . . . . . . . bmse001212 3 9 . 1 55.4428 . . . . . . . . . . . bmse001212 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 bmse001212 _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 . . . . . . bmse001212 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 . . bmse001212 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 . . . bmse001212 4 2 . . . bmse001212 4 3 . . . bmse001212 4 4 . . . bmse001212 4 5 . . . bmse001212 4 6 . . . bmse001212 4 7 . . . bmse001212 4 8 . . . bmse001212 4 9 . . . bmse001212 4 10 . . . bmse001212 4 11 . . . bmse001212 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 . 11.03 . 'relative height' bmse001212 4 2 . 9.74 . 'relative height' bmse001212 4 3 . 8.47 . 'relative height' bmse001212 4 4 . 13.26 . 'relative height' bmse001212 4 5 . 11.75 . 'relative height' bmse001212 4 6 . 11.94 . 'relative height' bmse001212 4 7 . 6.82 . 'relative height' bmse001212 4 8 . 10.55 . 'relative height' bmse001212 4 9 . -11.71 . 'relative height' bmse001212 4 10 . 7.41 . 'relative height' bmse001212 4 11 . 15.00 . 'relative height' bmse001212 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 . 1 135.2768 . . . . . . . . . . . bmse001212 4 2 . 1 126.1999 . . . . . . . . . . . bmse001212 4 3 . 1 123.6269 . . . . . . . . . . . bmse001212 4 4 . 1 119.3567 . . . . . . . . . . . bmse001212 4 5 . 1 98.8045 . . . . . . . . . . . bmse001212 4 6 . 1 75.5856 . . . . . . . . . . . bmse001212 4 7 . 1 72.2818 . . . . . . . . . . . bmse001212 4 8 . 1 71.7267 . . . . . . . . . . . bmse001212 4 9 . 1 62.2958 . . . . . . . . . . . bmse001212 4 10 . 1 55.4543 . . . . . . . . . . . bmse001212 4 11 . 1 22.6226 . . . . . . . . . . . bmse001212 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 bmse001212 _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 . . . . . . bmse001212 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001212 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 . . bmse001212 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 . . . bmse001212 5 2 . . . bmse001212 5 3 . . . bmse001212 5 4 . . . bmse001212 5 5 . . . bmse001212 5 6 . . . bmse001212 5 7 . . . bmse001212 5 8 . . . bmse001212 5 9 . . . bmse001212 5 10 . . . bmse001212 5 11 . . . bmse001212 5 12 . . . bmse001212 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 . 64950.32 . 'relative height' bmse001212 5 2 . 92589.55 . 'relative height' bmse001212 5 3 . 90192.16 . 'relative height' bmse001212 5 4 . 103977.52 . 'relative height' bmse001212 5 5 . 95465.35 . 'relative height' bmse001212 5 6 . 82253.68 . 'relative height' bmse001212 5 7 . 67164.33 . 'relative height' bmse001212 5 8 . 80909.32 . 'relative height' bmse001212 5 9 . 83080.30 . 'relative height' bmse001212 5 10 . 105350.59 . 'relative height' bmse001212 5 11 . 59304.84 . 'relative height' bmse001212 5 12 . 276391.21 . 'relative height' bmse001212 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 . 1 135.1454 . . . . . . . . . . . bmse001212 5 1 . 2 7.5858 . . . . . . . . . . . bmse001212 5 2 . 1 126.1271 . . . . . . . . . . . bmse001212 5 2 . 2 7.8139 . . . . . . . . . . . bmse001212 5 3 . 1 123.3372 . . . . . . . . . . . bmse001212 5 3 . 2 7.1767 . . . . . . . . . . . bmse001212 5 4 . 1 118.9903 . . . . . . . . . . . bmse001212 5 4 . 2 7.5098 . . . . . . . . . . . bmse001212 5 5 . 1 98.7010 . . . . . . . . . . . bmse001212 5 5 . 2 5.7484 . . . . . . . . . . . bmse001212 5 6 . 1 75.4396 . . . . . . . . . . . bmse001212 5 6 . 2 3.7114 . . . . . . . . . . . bmse001212 5 7 . 1 72.0250 . . . . . . . . . . . bmse001212 5 7 . 2 3.8625 . . . . . . . . . . . bmse001212 5 8 . 1 71.4915 . . . . . . . . . . . bmse001212 5 8 . 2 3.4998 . . . . . . . . . . . bmse001212 5 9 . 1 62.1016 . . . . . . . . . . . bmse001212 5 9 . 2 3.7114 . . . . . . . . . . . bmse001212 5 10 . 1 62.1016 . . . . . . . . . . . bmse001212 5 10 . 2 3.7718 . . . . . . . . . . . bmse001212 5 11 . 1 55.4860 . . . . . . . . . . . bmse001212 5 11 . 2 4.0499 . . . . . . . . . . . bmse001212 5 12 . 1 22.4303 . . . . . . . . . . . bmse001212 5 12 . 2 1.9954 . . . . . . . . . . . bmse001212 5 stop_ save_