######################### # 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 bmse001157 _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.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 H 1 'Full H' 16.03 ppm bmse001157 1 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 1 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 1 2 bmse001157 1 3 bmse001157 1 4 bmse001157 1 5 bmse001157 1 6 bmse001157 1 7 bmse001157 1 8 bmse001157 1 9 bmse001157 1 10 bmse001157 1 11 bmse001157 1 12 bmse001157 1 13 bmse001157 1 14 bmse001157 1 15 bmse001157 1 16 bmse001157 1 17 bmse001157 1 18 bmse001157 1 19 bmse001157 1 20 bmse001157 1 21 bmse001157 1 22 bmse001157 1 23 bmse001157 1 24 bmse001157 1 25 bmse001157 1 26 bmse001157 1 27 bmse001157 1 28 bmse001157 1 29 bmse001157 1 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 5.76 'relative height' bmse001157 1 2 6.69 'relative height' bmse001157 1 3 6.48 'relative height' bmse001157 1 4 5.78 'relative height' bmse001157 1 5 3.67 'relative height' bmse001157 1 6 3.17 'relative height' bmse001157 1 7 3.10 'relative height' bmse001157 1 8 2.60 'relative height' bmse001157 1 9 2.08 'relative height' bmse001157 1 10 1.98 'relative height' bmse001157 1 11 2.26 'relative height' bmse001157 1 12 2.16 'relative height' bmse001157 1 13 2.08 'relative height' bmse001157 1 14 2.47 'relative height' bmse001157 1 15 1.98 'relative height' bmse001157 1 16 1.98 'relative height' bmse001157 1 17 1.26 'relative height' bmse001157 1 18 1.95 'relative height' bmse001157 1 19 2.39 'relative height' bmse001157 1 20 1.54 'relative height' bmse001157 1 21 0.98 'relative height' bmse001157 1 22 1.45 'relative height' bmse001157 1 23 1.42 'relative height' bmse001157 1 24 1.30 'relative height' bmse001157 1 25 1.37 'relative height' bmse001157 1 26 1.32 'relative height' bmse001157 1 27 0.83 'relative height' bmse001157 1 28 15.00 'relative height' bmse001157 1 29 14.11 'relative height' bmse001157 1 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 6.7357 bmse001157 1 2 1 6.7197 bmse001157 1 3 1 6.6809 bmse001157 1 4 1 6.6769 bmse001157 1 5 1 6.5271 bmse001157 1 6 1 6.5231 bmse001157 1 7 1 6.5111 bmse001157 1 8 1 6.5071 bmse001157 1 9 1 2.7014 bmse001157 1 10 1 2.6916 bmse001157 1 11 1 2.6748 bmse001157 1 12 1 2.6649 bmse001157 1 13 1 2.2198 bmse001157 1 14 1 2.2013 bmse001157 1 15 1 2.1931 bmse001157 1 16 1 2.1746 bmse001157 1 17 1 2.0647 bmse001157 1 18 1 2.0605 bmse001157 1 19 1 2.0561 bmse001157 1 20 1 2.0518 bmse001157 1 21 1 1.7401 bmse001157 1 22 1 1.7293 bmse001157 1 23 1 1.7268 bmse001157 1 24 1 1.7208 bmse001157 1 25 1 1.7154 bmse001157 1 26 1 1.7128 bmse001157 1 27 1 1.7017 bmse001157 1 28 1 0.8188 bmse001157 1 29 1 0.8054 bmse001157 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 bmse001157 _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 3 _Spectral_peak_list.Experiment_name '1D 13C' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001157 3 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 3 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 3 2 bmse001157 3 3 bmse001157 3 4 bmse001157 3 5 bmse001157 3 6 bmse001157 3 7 bmse001157 3 8 bmse001157 3 9 bmse001157 3 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 1.55 'relative height' bmse001157 3 2 1.34 'relative height' bmse001157 3 3 1.98 'relative height' bmse001157 3 4 2.06 'relative height' bmse001157 3 5 1.67 'relative height' bmse001157 3 6 2.58 'relative height' bmse001157 3 7 2.08 'relative height' bmse001157 3 8 2.46 'relative height' bmse001157 3 9 3.10 'relative height' bmse001157 3 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 145.6077 bmse001157 3 2 1 143.7363 bmse001157 3 3 1 134.3127 bmse001157 3 4 1 121.1526 bmse001157 3 5 1 116.8193 bmse001157 3 6 1 115.7698 bmse001157 3 7 1 40.0782 bmse001157 3 8 1 39.1323 bmse001157 3 9 1 16.5064 bmse001157 3 stop_ loop_ _Assigned_spectral_transition.Spectral_transition_ID _Assigned_spectral_transition.Spectral_dim_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.Entry_ID _Assigned_spectral_transition.Spectral_peak_list_ID 3 1 12 134.3127 1 8 1 1 1 BMET001157 C14 bmse001157 3 4 1 14 121.1526 1 10 1 1 1 BMET001157 C10 bmse001157 3 5 1 20 116.8193 1 16 1 1 1 BMET001157 C6 bmse001157 3 6 1 16 115.7698 1 12 1 1 1 BMET001157 C4 bmse001157 3 7 1 6 40.0782 1 2 1 1 1 BMET001157 C12 bmse001157 3 8 1 8 39.1323 1 4 1 1 1 BMET001157 C8 bmse001157 3 9 1 10 16.5064 1 6 1 1 1 BMET001157 C2 bmse001157 3 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 bmse001157 _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 4 _Spectral_peak_list.Experiment_name '1D DEPT90' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001157 4 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 4 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 4 2 bmse001157 4 3 bmse001157 4 4 bmse001157 4 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 14.62 'relative height' bmse001157 4 2 12.17 'relative height' bmse001157 4 3 6.97 'relative height' bmse001157 4 4 15.00 'relative height' bmse001157 4 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.1743 bmse001157 4 2 1 116.8456 bmse001157 4 3 1 115.7963 bmse001157 4 4 1 40.1001 bmse001157 4 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 bmse001157 _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 5 _Spectral_peak_list.Experiment_name '1D DEPT135' _Spectral_peak_list.Number_of_spectral_dimensions 1 _Spectral_peak_list.Details 'F1: 13C' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 236.77 ppm bmse001157 5 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 5 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 5 2 bmse001157 5 3 bmse001157 5 4 bmse001157 5 5 bmse001157 5 6 bmse001157 5 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 13.92 'relative height' bmse001157 5 2 9.47 'relative height' bmse001157 5 3 7.10 'relative height' bmse001157 5 4 14.78 'relative height' bmse001157 5 5 -15.00 'relative height' bmse001157 5 6 9.15 'relative height' bmse001157 5 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.1748 bmse001157 5 2 1 116.8457 bmse001157 5 3 1 115.7924 bmse001157 5 4 1 40.1008 bmse001157 5 5 1 39.1541 bmse001157 5 6 1 16.5296 bmse001157 5 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 bmse001157 _Spectral_peak_list.ID 6 _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.Number_of_spectral_dimensions 2 _Spectral_peak_list.Details 'F1: 13C, F2: 1H' loop_ _Spectral_dim.ID _Spectral_dim.Atom_type _Spectral_dim.Atom_isotope_number _Spectral_dim.Spectral_region _Spectral_dim.Sweep_width _Spectral_dim.Sweep_width_units _Spectral_dim.Entry_ID _Spectral_dim.Spectral_peak_list_ID 1 C 13 'Full C' 165.64 ppm bmse001157 6 2 H 1 'Full H' 12.99 ppm bmse001157 6 stop_ loop_ _Spectral_peak_software.Software_ID _Spectral_peak_software.Software_label _Spectral_peak_software.Entry_ID _Spectral_peak_software.Spectral_peak_list_ID 1 $software_topspin bmse001157 6 stop_ loop_ _Spectral_transition.ID _Spectral_transition.Entry_ID _Spectral_transition.Spectral_peak_list_ID 1 bmse001157 6 2 bmse001157 6 3 bmse001157 6 4 bmse001157 6 5 bmse001157 6 6 bmse001157 6 7 bmse001157 6 stop_ loop_ _Spectral_transition_general_char.Spectral_transition_ID _Spectral_transition_general_char.Intensity_val _Spectral_transition_general_char.Measurement_method _Spectral_transition_general_char.Entry_ID _Spectral_transition_general_char.Spectral_peak_list_ID 1 260160.10 'absolute height' bmse001157 6 2 472785.09 'absolute height' bmse001157 6 3 339704.16 'absolute height' bmse001157 6 4 204349.04 'absolute height' bmse001157 6 5 234431.09 'absolute height' bmse001157 6 6 228967.56 'absolute height' bmse001157 6 7 845043.04 'absolute height' bmse001157 6 stop_ loop_ _Spectral_transition_char.Spectral_transition_ID _Spectral_transition_char.Spectral_dim_ID _Spectral_transition_char.Chem_shift_val _Spectral_transition_char.Entry_ID _Spectral_transition_char.Spectral_peak_list_ID 1 1 121.3340 bmse001157 6 1 2 6.5162 bmse001157 6 2 1 116.9834 bmse001157 6 2 2 6.6767 bmse001157 6 3 1 115.8957 bmse001157 6 3 2 6.7233 bmse001157 6 4 1 40.0415 bmse001157 6 4 2 1.7143 bmse001157 6 5 1 39.1149 bmse001157 6 5 2 2.1908 bmse001157 6 6 1 39.1149 bmse001157 6 6 2 2.6783 bmse001157 6 7 1 16.5461 bmse001157 6 7 2 0.8051 bmse001157 6 stop_ save_