######################### # 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 bmse001294 _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 . . . . . . bmse001294 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 . . bmse001294 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 . . . bmse001294 1 2 . . . bmse001294 1 3 . . . bmse001294 1 4 . . . bmse001294 1 5 . . . bmse001294 1 6 . . . bmse001294 1 7 . . . bmse001294 1 8 . . . bmse001294 1 9 . . . bmse001294 1 10 . . . bmse001294 1 11 . . . bmse001294 1 12 . . . bmse001294 1 13 . . . bmse001294 1 14 . . . bmse001294 1 15 . . . bmse001294 1 16 . . . bmse001294 1 17 . . . bmse001294 1 18 . . . bmse001294 1 19 . . . bmse001294 1 20 . . . bmse001294 1 21 . . . bmse001294 1 22 . . . bmse001294 1 23 . . . bmse001294 1 24 . . . bmse001294 1 25 . . . bmse001294 1 26 . . . bmse001294 1 27 . . . bmse001294 1 28 . . . bmse001294 1 29 . . . bmse001294 1 30 . . . bmse001294 1 31 . . . bmse001294 1 32 . . . bmse001294 1 33 . . . bmse001294 1 34 . . . bmse001294 1 35 . . . bmse001294 1 36 . . . bmse001294 1 37 . . . bmse001294 1 38 . . . bmse001294 1 39 . . . bmse001294 1 40 . . . bmse001294 1 41 . . . bmse001294 1 42 . . . bmse001294 1 43 . . . bmse001294 1 44 . . . bmse001294 1 45 . . . bmse001294 1 46 . . . bmse001294 1 47 . . . bmse001294 1 48 . . . bmse001294 1 49 . . . bmse001294 1 50 . . . bmse001294 1 51 . . . bmse001294 1 52 . . . bmse001294 1 53 . . . bmse001294 1 54 . . . bmse001294 1 55 . . . bmse001294 1 56 . . . bmse001294 1 57 . . . bmse001294 1 58 . . . bmse001294 1 59 . . . bmse001294 1 60 . . . bmse001294 1 61 . . . bmse001294 1 62 . . . bmse001294 1 63 . . . bmse001294 1 64 . . . bmse001294 1 65 . . . bmse001294 1 66 . . . bmse001294 1 67 . . . bmse001294 1 68 . . . bmse001294 1 69 . . . bmse001294 1 70 . . . bmse001294 1 71 . . . bmse001294 1 72 . . . bmse001294 1 73 . . . bmse001294 1 74 . . . bmse001294 1 75 . . . bmse001294 1 76 . . . bmse001294 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 . 3.91 . 'relative height' bmse001294 1 2 . 3.84 . 'relative height' bmse001294 1 3 . 3.46 . 'relative height' bmse001294 1 4 . 3.37 . 'relative height' bmse001294 1 5 . 0.65 . 'relative height' bmse001294 1 6 . 0.65 . 'relative height' bmse001294 1 7 . 0.66 . 'relative height' bmse001294 1 8 . 0.61 . 'relative height' bmse001294 1 9 . 1.35 . 'relative height' bmse001294 1 10 . 1.92 . 'relative height' bmse001294 1 11 . 1.41 . 'relative height' bmse001294 1 12 . 6.76 . 'relative height' bmse001294 1 13 . 0.28 . 'relative height' bmse001294 1 14 . 0.47 . 'relative height' bmse001294 1 15 . 0.66 . 'relative height' bmse001294 1 16 . 0.87 . 'relative height' bmse001294 1 17 . 0.87 . 'relative height' bmse001294 1 18 . 0.65 . 'relative height' bmse001294 1 19 . 0.48 . 'relative height' bmse001294 1 20 . 0.27 . 'relative height' bmse001294 1 21 . 3.15 . 'relative height' bmse001294 1 22 . 3.06 . 'relative height' bmse001294 1 23 . 0.53 . 'relative height' bmse001294 1 24 . 1.12 . 'relative height' bmse001294 1 25 . 1.51 . 'relative height' bmse001294 1 26 . 1.07 . 'relative height' bmse001294 1 27 . 0.49 . 'relative height' bmse001294 1 28 . 0.27 . 'relative height' bmse001294 1 29 . 0.33 . 'relative height' bmse001294 1 30 . 0.67 . 'relative height' bmse001294 1 31 . 0.69 . 'relative height' bmse001294 1 32 . 0.67 . 'relative height' bmse001294 1 33 . 0.77 . 'relative height' bmse001294 1 34 . 0.38 . 'relative height' bmse001294 1 35 . 0.26 . 'relative height' bmse001294 1 36 . 0.41 . 'relative height' bmse001294 1 37 . 0.51 . 'relative height' bmse001294 1 38 . 0.69 . 'relative height' bmse001294 1 39 . 0.76 . 'relative height' bmse001294 1 40 . 0.80 . 'relative height' bmse001294 1 41 . 1.76 . 'relative height' bmse001294 1 42 . 0.70 . 'relative height' bmse001294 1 43 . 0.69 . 'relative height' bmse001294 1 44 . 1.44 . 'relative height' bmse001294 1 45 . 1.18 . 'relative height' bmse001294 1 46 . 1.30 . 'relative height' bmse001294 1 47 . 0.89 . 'relative height' bmse001294 1 48 . 0.65 . 'relative height' bmse001294 1 49 . 0.80 . 'relative height' bmse001294 1 50 . 0.78 . 'relative height' bmse001294 1 51 . 0.79 . 'relative height' bmse001294 1 52 . 0.62 . 'relative height' bmse001294 1 53 . 0.39 . 'relative height' bmse001294 1 54 . 0.45 . 'relative height' bmse001294 1 55 . 0.41 . 'relative height' bmse001294 1 56 . 0.47 . 'relative height' bmse001294 1 57 . 0.49 . 'relative height' bmse001294 1 58 . 0.54 . 'relative height' bmse001294 1 59 . 0.43 . 'relative height' bmse001294 1 60 . 0.44 . 'relative height' bmse001294 1 61 . 0.53 . 'relative height' bmse001294 1 62 . 0.44 . 'relative height' bmse001294 1 63 . 0.42 . 'relative height' bmse001294 1 64 . 0.34 . 'relative height' bmse001294 1 65 . 0.36 . 'relative height' bmse001294 1 66 . 0.33 . 'relative height' bmse001294 1 67 . 9.15 . 'relative height' bmse001294 1 68 . 0.16 . 'relative height' bmse001294 1 69 . 0.18 . 'relative height' bmse001294 1 70 . 15.00 . 'relative height' bmse001294 1 71 . 0.41 . 'relative height' bmse001294 1 72 . 0.51 . 'relative height' bmse001294 1 73 . 0.87 . 'relative height' bmse001294 1 74 . 0.80 . 'relative height' bmse001294 1 75 . 0.46 . 'relative height' bmse001294 1 76 . 0.42 . 'relative height' bmse001294 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 6.1263 . . . . . . . . . . . bmse001294 1 2 . 1 6.1189 . . . . . . . . . . . bmse001294 1 3 . 1 5.7971 . . . . . . . . . . . bmse001294 1 4 . 1 5.7905 . . . . . . . . . . . bmse001294 1 5 . 1 5.2586 . . . . . . . . . . . bmse001294 1 6 . 1 5.2550 . . . . . . . . . . . bmse001294 1 7 . 1 5.2349 . . . . . . . . . . . bmse001294 1 8 . 1 5.2304 . . . . . . . . . . . bmse001294 1 9 . 1 4.0787 . . . . . . . . . . . bmse001294 1 10 . 1 4.0619 . . . . . . . . . . . bmse001294 1 11 . 1 4.0443 . . . . . . . . . . . bmse001294 1 12 . 1 3.3400 . . . . . . . . . . . bmse001294 1 13 . 1 2.9843 . . . . . . . . . . . bmse001294 1 14 . 1 2.9775 . . . . . . . . . . . bmse001294 1 15 . 1 2.9701 . . . . . . . . . . . bmse001294 1 16 . 1 2.9627 . . . . . . . . . . . bmse001294 1 17 . 1 2.9616 . . . . . . . . . . . bmse001294 1 18 . 1 2.9540 . . . . . . . . . . . bmse001294 1 19 . 1 2.9465 . . . . . . . . . . . bmse001294 1 20 . 1 2.9397 . . . . . . . . . . . bmse001294 1 21 . 1 2.9241 . . . . . . . . . . . bmse001294 1 22 . 1 2.9060 . . . . . . . . . . . bmse001294 1 23 . 1 2.5094 . . . . . . . . . . . bmse001294 1 24 . 1 2.5059 . . . . . . . . . . . bmse001294 1 25 . 1 2.5022 . . . . . . . . . . . bmse001294 1 26 . 1 2.4986 . . . . . . . . . . . bmse001294 1 27 . 1 2.4950 . . . . . . . . . . . bmse001294 1 28 . 1 2.4076 . . . . . . . . . . . bmse001294 1 29 . 1 2.3970 . . . . . . . . . . . bmse001294 1 30 . 1 2.3809 . . . . . . . . . . . bmse001294 1 31 . 1 2.3706 . . . . . . . . . . . bmse001294 1 32 . 1 2.3549 . . . . . . . . . . . bmse001294 1 33 . 1 2.3455 . . . . . . . . . . . bmse001294 1 34 . 1 2.3300 . . . . . . . . . . . bmse001294 1 35 . 1 2.3187 . . . . . . . . . . . bmse001294 1 36 . 1 2.2354 . . . . . . . . . . . bmse001294 1 37 . 1 2.2229 . . . . . . . . . . . bmse001294 1 38 . 1 2.2095 . . . . . . . . . . . bmse001294 1 39 . 1 2.1974 . . . . . . . . . . . bmse001294 1 40 . 1 2.1404 . . . . . . . . . . . bmse001294 1 41 . 1 2.1157 . . . . . . . . . . . bmse001294 1 42 . 1 2.1087 . . . . . . . . . . . bmse001294 1 43 . 1 2.1065 . . . . . . . . . . . bmse001294 1 44 . 1 2.0888 . . . . . . . . . . . bmse001294 1 45 . 1 2.0763 . . . . . . . . . . . bmse001294 1 46 . 1 2.0444 . . . . . . . . . . . bmse001294 1 47 . 1 2.0354 . . . . . . . . . . . bmse001294 1 48 . 1 2.0314 . . . . . . . . . . . bmse001294 1 49 . 1 2.0208 . . . . . . . . . . . bmse001294 1 50 . 1 2.0169 . . . . . . . . . . . bmse001294 1 51 . 1 2.0104 . . . . . . . . . . . bmse001294 1 52 . 1 2.0066 . . . . . . . . . . . bmse001294 1 53 . 1 1.7819 . . . . . . . . . . . bmse001294 1 54 . 1 1.7781 . . . . . . . . . . . bmse001294 1 55 . 1 1.7653 . . . . . . . . . . . bmse001294 1 56 . 1 1.7616 . . . . . . . . . . . bmse001294 1 57 . 1 1.7574 . . . . . . . . . . . bmse001294 1 58 . 1 1.7527 . . . . . . . . . . . bmse001294 1 59 . 1 1.7485 . . . . . . . . . . . bmse001294 1 60 . 1 1.7408 . . . . . . . . . . . bmse001294 1 61 . 1 1.7361 . . . . . . . . . . . bmse001294 1 62 . 1 1.7318 . . . . . . . . . . . bmse001294 1 63 . 1 1.7271 . . . . . . . . . . . bmse001294 1 64 . 1 1.7244 . . . . . . . . . . . bmse001294 1 65 . 1 1.7104 . . . . . . . . . . . bmse001294 1 66 . 1 1.7076 . . . . . . . . . . . bmse001294 1 67 . 1 1.6527 . . . . . . . . . . . bmse001294 1 68 . 1 1.2544 . . . . . . . . . . . bmse001294 1 69 . 1 1.2227 . . . . . . . . . . . bmse001294 1 70 . 1 1.2026 . . . . . . . . . . . bmse001294 1 71 . 1 1.1398 . . . . . . . . . . . bmse001294 1 72 . 1 1.1284 . . . . . . . . . . . bmse001294 1 73 . 1 1.1144 . . . . . . . . . . . bmse001294 1 74 . 1 1.1028 . . . . . . . . . . . bmse001294 1 75 . 1 1.0890 . . . . . . . . . . . bmse001294 1 76 . 1 1.0773 . . . . . . . . . . . bmse001294 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 bmse001294 _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 . . . . . . bmse001294 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 . . bmse001294 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 . . . bmse001294 2 2 . . . bmse001294 2 3 . . . bmse001294 2 4 . . . bmse001294 2 5 . . . bmse001294 2 6 . . . bmse001294 2 7 . . . bmse001294 2 8 . . . bmse001294 2 9 . . . bmse001294 2 10 . . . bmse001294 2 11 . . . bmse001294 2 12 . . . bmse001294 2 13 . . . bmse001294 2 14 . . . bmse001294 2 15 . . . bmse001294 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 . 0.38 . 'relative height' bmse001294 2 2 . 0.47 . 'relative height' bmse001294 2 3 . 0.57 . 'relative height' bmse001294 2 4 . 0.81 . 'relative height' bmse001294 2 5 . 0.70 . 'relative height' bmse001294 2 6 . 0.91 . 'relative height' bmse001294 2 7 . 0.80 . 'relative height' bmse001294 2 8 . 0.66 . 'relative height' bmse001294 2 9 . 0.84 . 'relative height' bmse001294 2 10 . 0.71 . 'relative height' bmse001294 2 11 . 0.79 . 'relative height' bmse001294 2 12 . 0.80 . 'relative height' bmse001294 2 13 . 0.73 . 'relative height' bmse001294 2 14 . 1.01 . 'relative height' bmse001294 2 15 . 0.92 . 'relative height' bmse001294 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 . 1 169.2126 . . . . . . . . . . . bmse001294 2 2 . 1 139.9201 . . . . . . . . . . . bmse001294 2 3 . 1 134.4528 . . . . . . . . . . . bmse001294 2 4 . 1 124.3460 . . . . . . . . . . . bmse001294 2 5 . 1 120.5819 . . . . . . . . . . . bmse001294 2 6 . 1 81.9828 . . . . . . . . . . . bmse001294 2 7 . 1 65.0980 . . . . . . . . . . . bmse001294 2 8 . 1 61.1903 . . . . . . . . . . . bmse001294 2 9 . 1 46.2915 . . . . . . . . . . . bmse001294 2 10 . 1 40.3803 . . . . . . . . . . . bmse001294 2 11 . 1 35.7732 . . . . . . . . . . . bmse001294 2 12 . 1 29.4445 . . . . . . . . . . . bmse001294 2 13 . 1 23.5628 . . . . . . . . . . . bmse001294 2 14 . 1 16.7500 . . . . . . . . . . . bmse001294 2 15 . 1 16.5083 . . . . . . . . . . . bmse001294 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 . . . . 14 169.2126 1 . 1 1 1 BMET001294 C14 . . . bmse001294 2 2 1 . . . . 10 139.9201 1 . 1 1 1 BMET001294 C10 . . . bmse001294 2 3 1 . . . . 9 134.4528 1 . 1 1 1 BMET001294 C9 . . . bmse001294 2 4 1 . . . . 5 124.3460 1 . 1 1 1 BMET001294 C5 . . . bmse001294 2 5 1 . . . . 2 120.5819 1 . 1 1 1 BMET001294 C2 . . . bmse001294 2 6 1 . . . . 12 81.9828 1 . 1 1 1 BMET001294 C12 . . . bmse001294 2 7 1 . . . . 13 65.0980 1 . 1 1 1 BMET001294 C13 . . . bmse001294 2 8 1 . . . . 15 61.1903 1 . 1 1 1 BMET001294 C15 . . . bmse001294 2 9 1 . . . . 11 46.2915 1 . 1 1 1 BMET001294 C11 . . . bmse001294 2 10 1 . . . . 6 40.3803 1 . 1 1 1 BMET001294 C6 . . . bmse001294 2 11 1 . . . . 8 35.7732 1 . 1 1 1 BMET001294 C8 . . . bmse001294 2 12 1 . . . . 7 29.4445 1 . 1 1 1 BMET001294 C7 . . . bmse001294 2 13 1 . . . . 4 23.5628 1 . 1 1 1 BMET001294 C4 . . . bmse001294 2 14 1 . . . . 3 16.7500 1 . 1 1 1 BMET001294 C3 . . . bmse001294 2 15 1 . . . . 1 16.5083 1 . 1 1 1 BMET001294 C1 . . . bmse001294 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 bmse001294 _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 . . . . . . bmse001294 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 . . bmse001294 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 . . . bmse001294 3 2 . . . bmse001294 3 3 . . . bmse001294 3 4 . . . bmse001294 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 . 14.60 . 'relative height' bmse001294 3 2 . 13.81 . 'relative height' bmse001294 3 3 . 14.21 . 'relative height' bmse001294 3 4 . 15.00 . 'relative height' bmse001294 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 . 1 124.3488 . . . . . . . . . . . bmse001294 3 2 . 1 81.9855 . . . . . . . . . . . bmse001294 3 3 . 1 65.0986 . . . . . . . . . . . bmse001294 3 4 . 1 46.2945 . . . . . . . . . . . bmse001294 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 bmse001294 _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 . . . . . . bmse001294 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 . . bmse001294 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 . . . bmse001294 4 2 . . . bmse001294 4 3 . . . bmse001294 4 4 . . . bmse001294 4 5 . . . bmse001294 4 6 . . . bmse001294 4 7 . . . bmse001294 4 8 . . . bmse001294 4 9 . . . bmse001294 4 10 . . . bmse001294 4 11 . . . bmse001294 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 . 8.66 . 'relative height' bmse001294 4 2 . -9.91 . 'relative height' bmse001294 4 3 . 7.00 . 'relative height' bmse001294 4 4 . 9.16 . 'relative height' bmse001294 4 5 . 9.50 . 'relative height' bmse001294 4 6 . -8.94 . 'relative height' bmse001294 4 7 . -9.59 . 'relative height' bmse001294 4 8 . -7.78 . 'relative height' bmse001294 4 9 . -7.10 . 'relative height' bmse001294 4 10 . 15.00 . 'relative height' bmse001294 4 11 . 8.36 . 'relative height' bmse001294 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 . 1 124.3515 . . . . . . . . . . . bmse001294 4 2 . 1 120.5866 . . . . . . . . . . . bmse001294 4 3 . 1 81.9895 . . . . . . . . . . . bmse001294 4 4 . 1 65.1016 . . . . . . . . . . . bmse001294 4 5 . 1 46.2983 . . . . . . . . . . . bmse001294 4 6 . 1 40.3867 . . . . . . . . . . . bmse001294 4 7 . 1 35.7769 . . . . . . . . . . . bmse001294 4 8 . 1 29.4471 . . . . . . . . . . . bmse001294 4 9 . 1 23.5661 . . . . . . . . . . . bmse001294 4 10 . 1 16.7565 . . . . . . . . . . . bmse001294 4 11 . 1 16.5126 . . . . . . . . . . . bmse001294 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 bmse001294 _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 . . . . . . bmse001294 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001294 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 . . bmse001294 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 . . . bmse001294 5 2 . . . bmse001294 5 3 . . . bmse001294 5 4 . . . bmse001294 5 5 . . . bmse001294 5 6 . . . bmse001294 5 7 . . . bmse001294 5 8 . . . bmse001294 5 9 . . . bmse001294 5 10 . . . bmse001294 5 11 . . . bmse001294 5 12 . . . bmse001294 5 13 . . . bmse001294 5 14 . . . bmse001294 5 15 . . . bmse001294 5 16 . . . bmse001294 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 . 192160.45 . 'relative height' bmse001294 5 2 . 279785.12 . 'relative height' bmse001294 5 3 . 268794.00 . 'relative height' bmse001294 5 4 . 281017.00 . 'relative height' bmse001294 5 5 . 266428.87 . 'relative height' bmse001294 5 6 . 239352.88 . 'relative height' bmse001294 5 7 . 158900.07 . 'relative height' bmse001294 5 8 . 182812.67 . 'relative height' bmse001294 5 9 . 121931.40 . 'relative height' bmse001294 5 10 . 169861.05 . 'relative height' bmse001294 5 11 . 127115.30 . 'relative height' bmse001294 5 12 . 125085.63 . 'relative height' bmse001294 5 13 . 148135.74 . 'relative height' bmse001294 5 14 . 70421.68 . 'relative height' bmse001294 5 15 . 243394.53 . 'relative height' bmse001294 5 16 . 463803.00 . 'relative height' bmse001294 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 . 1 124.2825 . . . . . . . . . . . bmse001294 5 1 . 2 5.2493 . . . . . . . . . . . bmse001294 5 2 . 1 120.5691 . . . . . . . . . . . bmse001294 5 2 . 2 5.7910 . . . . . . . . . . . bmse001294 5 3 . 1 120.5691 . . . . . . . . . . . bmse001294 5 3 . 2 6.1164 . . . . . . . . . . . bmse001294 5 4 . 1 81.9030 . . . . . . . . . . . bmse001294 5 4 . 2 4.0526 . . . . . . . . . . . bmse001294 5 5 . 1 65.1126 . . . . . . . . . . . bmse001294 5 5 . 2 2.9128 . . . . . . . . . . . bmse001294 5 6 . 1 46.2642 . . . . . . . . . . . bmse001294 5 6 . 2 2.9611 . . . . . . . . . . . bmse001294 5 7 . 1 40.4098 . . . . . . . . . . . bmse001294 5 7 . 2 2.1243 . . . . . . . . . . . bmse001294 5 8 . 1 40.3384 . . . . . . . . . . . bmse001294 5 8 . 2 2.2178 . . . . . . . . . . . bmse001294 5 9 . 1 35.7691 . . . . . . . . . . . bmse001294 5 9 . 2 1.1170 . . . . . . . . . . . bmse001294 5 10 . 1 35.7691 . . . . . . . . . . . bmse001294 5 10 . 2 2.0269 . . . . . . . . . . . bmse001294 5 11 . 1 29.4149 . . . . . . . . . . . bmse001294 5 11 . 2 1.7466 . . . . . . . . . . . bmse001294 5 12 . 1 29.4863 . . . . . . . . . . . bmse001294 5 12 . 2 2.1081 . . . . . . . . . . . bmse001294 5 13 . 1 23.6319 . . . . . . . . . . . bmse001294 5 13 . 2 2.0593 . . . . . . . . . . . bmse001294 5 14 . 1 23.7033 . . . . . . . . . . . bmse001294 5 14 . 2 2.3680 . . . . . . . . . . . bmse001294 5 15 . 1 16.8493 . . . . . . . . . . . bmse001294 5 15 . 2 1.2104 . . . . . . . . . . . bmse001294 5 16 . 1 16.5637 . . . . . . . . . . . bmse001294 5 16 . 2 1.6572 . . . . . . . . . . . bmse001294 5 stop_ save_