######################### # 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 bmse001312 _Spectral_peak_list.ID 1 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 1 _Spectral_peak_list.Experiment_name '1D 1H' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . H 1 'Full H' . . 16.03 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 1 2 . . . bmse001312 1 3 . . . bmse001312 1 4 . . . bmse001312 1 5 . . . bmse001312 1 6 . . . bmse001312 1 7 . . . bmse001312 1 8 . . . bmse001312 1 9 . . . bmse001312 1 10 . . . bmse001312 1 11 . . . bmse001312 1 12 . . . bmse001312 1 13 . . . bmse001312 1 14 . . . bmse001312 1 15 . . . bmse001312 1 16 . . . bmse001312 1 17 . . . bmse001312 1 18 . . . bmse001312 1 19 . . . bmse001312 1 20 . . . bmse001312 1 21 . . . bmse001312 1 22 . . . bmse001312 1 23 . . . bmse001312 1 24 . . . bmse001312 1 25 . . . bmse001312 1 26 . . . bmse001312 1 27 . . . bmse001312 1 28 . . . bmse001312 1 29 . . . bmse001312 1 30 . . . bmse001312 1 31 . . . bmse001312 1 32 . . . bmse001312 1 33 . . . bmse001312 1 34 . . . bmse001312 1 35 . . . bmse001312 1 36 . . . bmse001312 1 37 . . . bmse001312 1 38 . . . bmse001312 1 39 . . . bmse001312 1 40 . . . bmse001312 1 41 . . . bmse001312 1 42 . . . bmse001312 1 43 . . . bmse001312 1 44 . . . bmse001312 1 45 . . . bmse001312 1 46 . . . bmse001312 1 47 . . . bmse001312 1 48 . . . bmse001312 1 49 . . . bmse001312 1 50 . . . bmse001312 1 51 . . . bmse001312 1 52 . . . bmse001312 1 53 . . . bmse001312 1 54 . . . bmse001312 1 55 . . . bmse001312 1 56 . . . bmse001312 1 57 . . . bmse001312 1 58 . . . bmse001312 1 59 . . . bmse001312 1 60 . . . bmse001312 1 61 . . . bmse001312 1 62 . . . bmse001312 1 63 . . . bmse001312 1 64 . . . bmse001312 1 65 . . . bmse001312 1 66 . . . bmse001312 1 67 . . . bmse001312 1 68 . . . bmse001312 1 69 . . . bmse001312 1 70 . . . bmse001312 1 71 . . . bmse001312 1 72 . . . bmse001312 1 73 . . . bmse001312 1 74 . . . bmse001312 1 75 . . . bmse001312 1 76 . . . bmse001312 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 . 3.752807 . 'relative height' bmse001312 1 2 . 15.0 . 'relative height' bmse001312 1 3 . 0.1336205 . 'relative height' bmse001312 1 4 . 0.2618537 . 'relative height' bmse001312 1 5 . 0.3457897 . 'relative height' bmse001312 1 6 . 0.2338978 . 'relative height' bmse001312 1 7 . 0.1004033 . 'relative height' bmse001312 1 8 . 0.1507533 . 'relative height' bmse001312 1 9 . 0.5172663 . 'relative height' bmse001312 1 10 . 0.2797699 . 'relative height' bmse001312 1 11 . 0.570713 . 'relative height' bmse001312 1 12 . 0.7488719 . 'relative height' bmse001312 1 13 . 0.6070675 . 'relative height' bmse001312 1 14 . 0.6716479 . 'relative height' bmse001312 1 15 . 0.5233917 . 'relative height' bmse001312 1 16 . 0.539666 . 'relative height' bmse001312 1 17 . 0.5160306 . 'relative height' bmse001312 1 18 . 0.1503207 . 'relative height' bmse001312 1 19 . 0.2600104 . 'relative height' bmse001312 1 20 . 0.1672171 . 'relative height' bmse001312 1 21 . 0.3681734 . 'relative height' bmse001312 1 22 . 0.1259264 . 'relative height' bmse001312 1 23 . 0.1763765 . 'relative height' bmse001312 1 24 . 0.09792923 . 'relative height' bmse001312 1 25 . 0.2918465 . 'relative height' bmse001312 1 26 . 0.3594336 . 'relative height' bmse001312 1 27 . 0.5039904 . 'relative height' bmse001312 1 28 . 0.5757443 . 'relative height' bmse001312 1 29 . 0.3181047 . 'relative height' bmse001312 1 30 . 0.4325895 . 'relative height' bmse001312 1 31 . 0.7254609 . 'relative height' bmse001312 1 32 . 0.3678869 . 'relative height' bmse001312 1 33 . 1.016904 . 'relative height' bmse001312 1 34 . 0.2612791 . 'relative height' bmse001312 1 35 . 0.3747259 . 'relative height' bmse001312 1 36 . 0.3835483 . 'relative height' bmse001312 1 37 . 0.8730231 . 'relative height' bmse001312 1 38 . 0.3081364 . 'relative height' bmse001312 1 39 . 0.3970181 . 'relative height' bmse001312 1 40 . 0.7951497 . 'relative height' bmse001312 1 41 . 0.4033094 . 'relative height' bmse001312 1 42 . 0.360275 . 'relative height' bmse001312 1 43 . 0.3824299 . 'relative height' bmse001312 1 44 . 0.3878355 . 'relative height' bmse001312 1 45 . 0.3024419 . 'relative height' bmse001312 1 46 . 0.2623781 . 'relative height' bmse001312 1 47 . 0.258407 . 'relative height' bmse001312 1 48 . 0.4039635 . 'relative height' bmse001312 1 49 . 0.3555749 . 'relative height' bmse001312 1 50 . 0.3516705 . 'relative height' bmse001312 1 51 . 0.3170433 . 'relative height' bmse001312 1 52 . 0.1419302 . 'relative height' bmse001312 1 53 . 0.5634519 . 'relative height' bmse001312 1 54 . 0.5599568 . 'relative height' bmse001312 1 55 . 0.4192123 . 'relative height' bmse001312 1 56 . 0.6525462 . 'relative height' bmse001312 1 57 . 0.6554042 . 'relative height' bmse001312 1 58 . 0.5205355 . 'relative height' bmse001312 1 59 . 0.707117 . 'relative height' bmse001312 1 60 . 0.3742393 . 'relative height' bmse001312 1 61 . 0.2383866 . 'relative height' bmse001312 1 62 . 0.2348662 . 'relative height' bmse001312 1 63 . 0.1921355 . 'relative height' bmse001312 1 64 . 0.2094583 . 'relative height' bmse001312 1 65 . 0.6507987 . 'relative height' bmse001312 1 66 . 0.6221911 . 'relative height' bmse001312 1 67 . 7.940122 . 'relative height' bmse001312 1 68 . 7.567897 . 'relative height' bmse001312 1 69 . 0.4193375 . 'relative height' bmse001312 1 70 . 0.4309194 . 'relative height' bmse001312 1 71 . 0.7420099 . 'relative height' bmse001312 1 72 . 0.5227941 . 'relative height' bmse001312 1 73 . 0.3768851 . 'relative height' bmse001312 1 74 . 0.3384513 . 'relative height' bmse001312 1 75 . 13.83921 . 'relative height' bmse001312 1 76 . 5.561393 . 'relative height' bmse001312 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 3.558363 . . . . . . . . . . . bmse001312 1 2 . 1 3.351441 . . . . . . . . . . . bmse001312 1 3 . 1 2.510459 . . . . . . . . . . . bmse001312 1 4 . 1 2.506899 . . . . . . . . . . . bmse001312 1 5 . 1 2.503224 . . . . . . . . . . . bmse001312 1 6 . 1 2.499624 . . . . . . . . . . . bmse001312 1 7 . 1 2.495962 . . . . . . . . . . . bmse001312 1 8 . 1 1.922848 . . . . . . . . . . . bmse001312 1 9 . 1 1.911596 . . . . . . . . . . . bmse001312 1 10 . 1 1.905441 . . . . . . . . . . . bmse001312 1 11 . 1 1.896516 . . . . . . . . . . . bmse001312 1 12 . 1 1.888647 . . . . . . . . . . . bmse001312 1 13 . 1 1.885087 . . . . . . . . . . . bmse001312 1 14 . 1 1.873489 . . . . . . . . . . . bmse001312 1 15 . 1 1.870048 . . . . . . . . . . . bmse001312 1 16 . 1 1.862068 . . . . . . . . . . . bmse001312 1 17 . 1 1.847113 . . . . . . . . . . . bmse001312 1 18 . 1 1.805879 . . . . . . . . . . . bmse001312 1 19 . 1 1.796897 . . . . . . . . . . . bmse001312 1 20 . 1 1.787636 . . . . . . . . . . . bmse001312 1 21 . 1 1.771406 . . . . . . . . . . . bmse001312 1 22 . 1 1.758347 . . . . . . . . . . . bmse001312 1 23 . 1 1.749105 . . . . . . . . . . . bmse001312 1 24 . 1 1.739562 . . . . . . . . . . . bmse001312 1 25 . 1 1.5891 . . . . . . . . . . . bmse001312 1 26 . 1 1.578108 . . . . . . . . . . . bmse001312 1 27 . 1 1.561051 . . . . . . . . . . . bmse001312 1 28 . 1 1.551441 . . . . . . . . . . . bmse001312 1 29 . 1 1.487935 . . . . . . . . . . . bmse001312 1 30 . 1 1.475124 . . . . . . . . . . . bmse001312 1 31 . 1 1.460066 . . . . . . . . . . . bmse001312 1 32 . 1 1.455271 . . . . . . . . . . . bmse001312 1 33 . 1 1.447258 . . . . . . . . . . . bmse001312 1 34 . 1 1.438245 . . . . . . . . . . . bmse001312 1 35 . 1 1.432476 . . . . . . . . . . . bmse001312 1 36 . 1 1.428847 . . . . . . . . . . . bmse001312 1 37 . 1 1.418981 . . . . . . . . . . . bmse001312 1 38 . 1 1.405106 . . . . . . . . . . . bmse001312 1 39 . 1 1.388613 . . . . . . . . . . . bmse001312 1 40 . 1 1.377332 . . . . . . . . . . . bmse001312 1 41 . 1 1.367192 . . . . . . . . . . . bmse001312 1 42 . 1 1.361903 . . . . . . . . . . . bmse001312 1 43 . 1 1.356461 . . . . . . . . . . . bmse001312 1 44 . 1 1.350147 . . . . . . . . . . . bmse001312 1 45 . 1 1.339569 . . . . . . . . . . . bmse001312 1 46 . 1 1.326384 . . . . . . . . . . . bmse001312 1 47 . 1 1.315512 . . . . . . . . . . . bmse001312 1 48 . 1 1.299526 . . . . . . . . . . . bmse001312 1 49 . 1 1.287848 . . . . . . . . . . . bmse001312 1 50 . 1 1.274851 . . . . . . . . . . . bmse001312 1 51 . 1 1.26319 . . . . . . . . . . . bmse001312 1 52 . 1 1.247353 . . . . . . . . . . . bmse001312 1 53 . 1 1.237096 . . . . . . . . . . . bmse001312 1 54 . 1 1.230517 . . . . . . . . . . . bmse001312 1 55 . 1 1.215246 . . . . . . . . . . . bmse001312 1 56 . 1 1.208794 . . . . . . . . . . . bmse001312 1 57 . 1 1.20397 . . . . . . . . . . . bmse001312 1 58 . 1 1.188629 . . . . . . . . . . . bmse001312 1 59 . 1 1.181994 . . . . . . . . . . . bmse001312 1 60 . 1 1.16511 . . . . . . . . . . . bmse001312 1 61 . 1 1.158656 . . . . . . . . . . . bmse001312 1 62 . 1 1.155392 . . . . . . . . . . . bmse001312 1 63 . 1 1.143297 . . . . . . . . . . . bmse001312 1 64 . 1 1.140111 . . . . . . . . . . . bmse001312 1 65 . 1 1.103872 . . . . . . . . . . . bmse001312 1 66 . 1 1.09878 . . . . . . . . . . . bmse001312 1 67 . 1 0.993055 . . . . . . . . . . . bmse001312 1 68 . 1 0.960593 . . . . . . . . . . . bmse001312 1 69 . 1 0.912759 . . . . . . . . . . . bmse001312 1 70 . 1 0.909373 . . . . . . . . . . . bmse001312 1 71 . 1 0.886171 . . . . . . . . . . . bmse001312 1 72 . 1 0.8828 . . . . . . . . . . . bmse001312 1 73 . 1 0.862954 . . . . . . . . . . . bmse001312 1 74 . 1 0.859945 . . . . . . . . . . . bmse001312 1 75 . 1 0.758414 . . . . . . . . . . . bmse001312 1 76 . 1 0.746452 . . . . . . . . . . . bmse001312 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 bmse001312 _Spectral_peak_list.ID 2 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 248.61 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 2 2 . . . bmse001312 2 3 . . . bmse001312 2 4 . . . bmse001312 2 5 . . . bmse001312 2 6 . . . bmse001312 2 7 . . . bmse001312 2 8 . . . bmse001312 2 9 . . . bmse001312 2 10 . . . bmse001312 2 11 . . . bmse001312 2 12 . . . bmse001312 2 13 . . . bmse001312 2 14 . . . bmse001312 2 15 . . . bmse001312 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 . 1.261747 . 'relative height' bmse001312 2 2 . 1.671596 . 'relative height' bmse001312 2 3 . 2.083578 . 'relative height' bmse001312 2 4 . 1.955193 . 'relative height' bmse001312 2 5 . 1.585755 . 'relative height' bmse001312 2 6 . 1.638265 . 'relative height' bmse001312 2 7 . 1.679095 . 'relative height' bmse001312 2 8 . 1.602077 . 'relative height' bmse001312 2 9 . 1.981714 . 'relative height' bmse001312 2 10 . 1.722699 . 'relative height' bmse001312 2 11 . 1.85248 . 'relative height' bmse001312 2 12 . 1.592913 . 'relative height' bmse001312 2 13 . 1.880413 . 'relative height' bmse001312 2 14 . 1.718883 . 'relative height' bmse001312 2 15 . 1.854313 . 'relative height' bmse001312 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 73.474297 . . . . . . . . . . . bmse001312 2 2 . 1 43.194103 . . . . . . . . . . . bmse001312 2 3 . 1 39.98241 . . . . . . . . . . . bmse001312 2 4 . 1 38.62994 . . . . . . . . . . . bmse001312 2 5 . 1 37.157192 . . . . . . . . . . . bmse001312 2 6 . 1 32.075489 . . . . . . . . . . . bmse001312 2 7 . 1 28.485533 . . . . . . . . . . . bmse001312 2 8 . 1 28.20714 . . . . . . . . . . . bmse001312 2 9 . 1 27.7479 . . . . . . . . . . . bmse001312 2 10 . 1 27.421638 . . . . . . . . . . . bmse001312 2 11 . 1 24.326313 . . . . . . . . . . . bmse001312 2 12 . 1 24.209843 . . . . . . . . . . . bmse001312 2 13 . 1 24.151749 . . . . . . . . . . . bmse001312 2 14 . 1 21.004627 . . . . . . . . . . . bmse001312 2 15 . 1 18.658909 . . . . . . . . . . . bmse001312 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 . . . . 15 73.474297 1 . 1 1 1 BMET001312 C15 . . . bmse001312 2 2 1 . . . . 12 43.194103 1 . 1 1 1 BMET001312 C12 . . . bmse001312 2 3 1 . . . . 13 39.98241 1 . 1 1 1 BMET001312 C13 . . . bmse001312 2 4 1 . . . . 11 38.62994 1 . 1 1 1 BMET001312 C11 . . . bmse001312 2 5 1 . . . . 14 37.157192 1 . 1 1 1 BMET001312 C14 . . . bmse001312 2 6 1 . . . . 8 32.075489 1 . 1 1 1 BMET001312 C8 . . . bmse001312 2 7 1 . . . . 7 28.485533 1 . 1 1 1 BMET001312 C7 . . . bmse001312 2 8 1 . . . . 5 28.20714 1 . 1 1 1 BMET001312 C5 . . . bmse001312 2 9 1 . . . . 10 27.7479 1 . 1 1 1 BMET001312 C10 . . . bmse001312 2 10 1 . . . . 2 27.421638 1 . 1 1 1 BMET001312 C2 . . . bmse001312 2 11 1 . . . . 9 24.326313 1 . 1 1 1 BMET001312 C9 . . . bmse001312 2 12 1 . . . . 6 24.209843 1 . 1 1 1 BMET001312 C6 . . . bmse001312 2 13 1 . . . . 3 24.151749 1 . 1 1 1 BMET001312 C3 . . . bmse001312 2 14 1 . . . . 4 21.004627 1 . 1 1 1 BMET001312 C4 . . . bmse001312 2 15 1 . . . . 1 18.658909 1 . 1 1 1 BMET001312 C1 . . . bmse001312 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 bmse001312 _Spectral_peak_list.ID 3 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 3 2 . . . bmse001312 3 3 . . . bmse001312 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 . 15.0 . 'relative height' bmse001312 3 2 . 14.68265 . 'relative height' bmse001312 3 3 . 14.62645 . 'relative height' bmse001312 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 42.929375 . . . . . . . . . . . bmse001312 3 2 . 1 38.364334 . . . . . . . . . . . bmse001312 3 3 . 1 27.480194 . . . . . . . . . . . bmse001312 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 bmse001312 _Spectral_peak_list.ID 4 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 236.77 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 4 2 . . . bmse001312 4 3 . . . bmse001312 4 4 . . . bmse001312 4 5 . . . bmse001312 4 6 . . . bmse001312 4 7 . . . bmse001312 4 8 . . . bmse001312 4 9 . . . bmse001312 4 10 . . . bmse001312 4 11 . . . bmse001312 4 12 . . . bmse001312 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 . 11.51058 . 'relative height' bmse001312 4 2 . 7.063737 . 'relative height' bmse001312 4 3 . -10.12023 . 'relative height' bmse001312 4 4 . -6.865 . 'relative height' bmse001312 4 5 . -14.10057 . 'relative height' bmse001312 4 6 . 9.246585 . 'relative height' bmse001312 4 7 . 15.0 . 'relative height' bmse001312 4 8 . -12.98249 . 'relative height' bmse001312 4 9 . -8.973277 . 'relative height' bmse001312 4 10 . 12.74582 . 'relative height' bmse001312 4 11 . 13.31141 . 'relative height' bmse001312 4 12 . 12.43305 . 'relative height' bmse001312 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 42.932129 . . . . . . . . . . . bmse001312 4 2 . 1 38.364887 . . . . . . . . . . . bmse001312 4 3 . 1 31.810389 . . . . . . . . . . . bmse001312 4 4 . 1 28.223507 . . . . . . . . . . . bmse001312 4 5 . 1 27.943848 . . . . . . . . . . . bmse001312 4 6 . 1 27.481325 . . . . . . . . . . . bmse001312 4 7 . 1 27.156202 . . . . . . . . . . . bmse001312 4 8 . 1 24.063152 . . . . . . . . . . . bmse001312 4 9 . 1 23.946892 . . . . . . . . . . . bmse001312 4 10 . 1 23.889477 . . . . . . . . . . . bmse001312 4 11 . 1 20.739021 . . . . . . . . . . . bmse001312 4 12 . 1 18.39723 . . . . . . . . . . . bmse001312 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 bmse001312 _Spectral_peak_list.ID 5 _Spectral_peak_list.Name . _Spectral_peak_list.Sample_ID 1 _Spectral_peak_list.Sample_label $sample_1 _Spectral_peak_list.Sample_condition_list_ID 1 _Spectral_peak_list.Sample_condition_list_label $sample_conditions_1 _Spectral_peak_list.Experiment_ID 6 _Spectral_peak_list.Experiment_name '2D 1H-13C HSQC' _Spectral_peak_list.Experiment_class . _Spectral_peak_list.Experiment_type . _Spectral_peak_list.Number_of_spectral_dimensions 2 _Spectral_peak_list.Chemical_shift_list . _Spectral_peak_list.Assigned_chem_shift_list_ID 1 _Spectral_peak_list.Assigned_chem_shift_list_label $chem_shift_set01 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' _Spectral_peak_list.Text_data_format . _Spectral_peak_list.Text_data . loop_ _Spectral_dim.ID _Spectral_dim.Axis_code _Spectral_dim.Spectrometer_frequency _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Magnetization_linkage_ID _Spectral_dim.Under_sampling_type _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Value_first_point _Spectral_dim.Absolute_peak_positions _Spectral_dim.Acquisition _Spectral_dim.Center_frequency_offset _Spectral_dim.Encoding_code _Spectral_dim.Encoded_reduced_dimension_ID _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 . . C 13 'Full C' . . 165.00 ppm . . . . . . bmse001312 5 2 . . H 1 'Full H' . . 12.99 ppm . . . . . . bmse001312 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 . . bmse001312 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 . . . bmse001312 5 2 . . . bmse001312 5 3 . . . bmse001312 5 4 . . . bmse001312 5 5 . . . bmse001312 5 6 . . . bmse001312 5 7 . . . bmse001312 5 8 . . . bmse001312 5 9 . . . bmse001312 5 10 . . . bmse001312 5 11 . . . bmse001312 5 12 . . . bmse001312 5 13 . . . bmse001312 5 14 . . . bmse001312 5 15 . . . bmse001312 5 16 . . . bmse001312 5 17 . . . bmse001312 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 . 235143.421875 . 'relative height' bmse001312 5 2 . 259623.5703125 . 'relative height' bmse001312 5 3 . 215362.9453125 . 'relative height' bmse001312 5 4 . 304767.73046875 . 'relative height' bmse001312 5 5 . 278664.265625 . 'relative height' bmse001312 5 6 . 120676.59375 . 'relative height' bmse001312 5 7 . 185180.8671875 . 'relative height' bmse001312 5 8 . 280264.83984375 . 'relative height' bmse001312 5 9 . 279544.58984375 . 'relative height' bmse001312 5 10 . 1446678.61328125 . 'relative height' bmse001312 5 11 . 223014.140625 . 'relative height' bmse001312 5 12 . 258313.5625 . 'relative height' bmse001312 5 13 . 266142.3671875 . 'relative height' bmse001312 5 14 . 199156.95703125 . 'relative height' bmse001312 5 15 . 954203.62890625 . 'relative height' bmse001312 5 16 . 1090047.8125 . 'relative height' bmse001312 5 17 . 818887.3984375 . 'relative height' bmse001312 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 42.85283037660228 . . . . . . . . . . . bmse001312 5 1 . 2 1.3556707097284368 . . . . . . . . . . . bmse001312 5 2 . 1 38.36363117166702 . . . . . . . . . . . bmse001312 5 2 . 2 1.104205619402317 . . . . . . . . . . . bmse001312 5 3 . 1 31.78748065098883 . . . . . . . . . . . bmse001312 5 3 . 2 1.4399190308720828 . . . . . . . . . . . bmse001312 5 4 . 1 31.78748065098883 . . . . . . . . . . . bmse001312 5 4 . 2 1.5632270141788083 . . . . . . . . . . . bmse001312 5 5 . 1 28.23297003506356 . . . . . . . . . . . bmse001312 5 5 . 2 0.8790665906705257 . . . . . . . . . . . bmse001312 5 6 . 1 28.23297003506356 . . . . . . . . . . . bmse001312 5 6 . 2 1.889396518409501 . . . . . . . . . . . bmse001312 5 7 . 1 27.877518973471034 . . . . . . . . . . . bmse001312 5 7 . 2 1.2887673093993228 . . . . . . . . . . . bmse001312 5 8 . 1 27.97907641964033 . . . . . . . . . . . bmse001312 5 8 . 2 1.3802538776591513 . . . . . . . . . . . bmse001312 5 9 . 1 27.52206791187851 . . . . . . . . . . . bmse001312 5 9 . 2 1.889396518409501 . . . . . . . . . . . bmse001312 5 10 . 1 27.16661685028598 . . . . . . . . . . . bmse001312 5 10 . 2 0.9506647745260437 . . . . . . . . . . . bmse001312 5 11 . 1 24.069114742122533 . . . . . . . . . . . bmse001312 5 11 . 2 1.2052360949012186 . . . . . . . . . . . bmse001312 5 12 . 1 24.069114742122533 . . . . . . . . . . . bmse001312 5 12 . 2 1.4240083233486345 . . . . . . . . . . . bmse001312 5 13 . 1 23.91677857286859 . . . . . . . . . . . bmse001312 5 13 . 2 1.1614816492117355 . . . . . . . . . . . bmse001312 5 14 . 1 23.91677857286859 . . . . . . . . . . . bmse001312 5 14 . 2 1.7660885351027757 . . . . . . . . . . . bmse001312 5 15 . 1 23.8152211266993 . . . . . . . . . . . bmse001312 5 15 . 2 0.9904415433346647 . . . . . . . . . . . bmse001312 5 16 . 1 20.819276464705144 . . . . . . . . . . . bmse001312 5 16 . 2 0.7517809304829383 . . . . . . . . . . . bmse001312 5 17 . 1 18.432676479726748 . . . . . . . . . . . bmse001312 5 17 . 2 0.7517809304829383 . . . . . . . . . . . bmse001312 5 stop_ save_