Hi Edward,
I am working on the dictionary and the enumerations for various tags.
Below are proposed enumerations with a few comments. I should have this
in good shape over the weekend.
Comment #1: The 'General_relaxation' saveframe is intended for standard
two spin relaxation data, but would include more than just R1, R1rho,
and R2 as you can see below. I think it would be best to reserve this
saveframe for rates and not include time constants. It would not include
cross-correlation data.
Comment #2: For the 'Temp_calibration_method', I have spelled out the
names of the chemical compounds as there are too many abbreviations and
acronyms that might cause confusion.
Comment #3: I kept the 'Temp_control_method' as an enumerated tag
instead of breaking it into two tags as you suggested. This allows for
the designation of 'no temperature control applied' and for additional
types of control methods to be added.
Comment #4: The 'Temp_calibration_method' and 'Temp_calibration_method'
tags also have been added to the saveframe where a complete description
of the NMR experiment is contained (NMR_spec_expt). The table where you
suggested putting these tags is intended only to link NMR experiments
with samples and sample conditions and the details for each of these are
give in the specific saveframes.
Comment #5: We agree here that the 'Order_parameter' saveframe should be
redefined as 'Model_free'. The draft proposal for renaming the tags in
the new 'Model_free' saveframe are given below. I also included just an
idea for how to handle the bond_vector issue you raised by creating a
separate table for this information that is linked to each order
parameter value in the main data table.
I am afraid I have some family obligations to take care of now, but will
be back to work on this later this afternoon and as I said hope to have
a complete proposal ready over the weekend.
Thanks,
Eldon
save__General_relaxation_list.Relaxation_coherence_type
loop_
_item_enumeration_value
_item_enumeration_description
Iz 'R1 longitudinal'
Sz 'R1 longitudinal'
I+ 'R1rho transverse'
I- 'R1rho transverse'
S+ 'R1rho transverse'
S- 'R1rho transverse'
(I+)+(I-) 'R1rho transverse'
(S+)+(S-) 'R1rho transverse'
I+ 'R2 transverse'
I- 'R2 transverse'
S+ 'R2 transverse'
S- 'R2 transverse'
(I+)+(I-) 'R2 transverse'
(S+)+(S-) 'R2 transverse'
I-S+ 'ZQ relaxation'
I+S- 'ZQ relaxation'
(I+S-)+(I-S+) 'ZQ relaxation'
IzSz 'longitudinal spin order'
I+Sz 'single quantum antiphase'
I-Sz 'single quantum antiphase'
IzS+ 'single quantum antiphase'
IzS- 'single quantum antiphase'
((I+)+(I-))Sz 'single quantum antiphase'
Iz((S+)+(S-)) 'single quantum antiphase'
I+S+ 'DQ relaxation'
I-S- 'DQ relaxation'
(I+S+)+(I-S-) 'DQ relaxation'
stop_
save_
save__General_relaxation_list.Relaxation_type_common_name
loop_
_item_enumeration_value
_item_enumeration_description
R1 .
R2 .
R1rho .
'ZQ relaxation' .
'longitudinal spin order' .
'single quantum antiphase' .
'DQ relaxation' .
stop_
save_
save__General_relaxation_list.Relaxation_val_units
loop_
_item_enumeration_value
_item_enumeration_description
s-1 .
ms-1 .
us-1 .
ps-1 .
stop_
save_
save__General_relaxation_list.Temp_calibration_method
loop_
_item_enumeration_value
_item_enumeration_description
methanol .
'monoethylene glycol' .
'no calibration applied' .
stop_
save_
save__General_relaxation_list.Temp_control_method
loop_
_item_enumeration_value
_item_enumeration_description
'single scan interleaving' .
'temperature compensation block' .
'single scan interleaving and temperature compensation block' .
'no temperature control applied' .
stop_
save_
save_
save_order_parameter_list_1
_Model_free_list.Sf_category
_Model_free_list.Sf_framecode
_Model_free_list.ID
_Model_free_list.Sample_condition_list_ID
_Model_free_list.Sample_condition_list_label
_Model_free_list.Tau_e_val_units
_Model_free_list.Tau_s_val_units
_Model_free_list.Global_chi_squared_fit_val
_Model_free_list.Global_tau_c_val
_Model_free_list.Details
loop_
_Model_free_input.Saveframe_category_ID
_Model_free_input.Saveframe_label
_Model_free_experiment.Model_free_list_ID
stop_
loop_
_Model_free_software.Software_ID
_Model_free_software.Software_label
_Model_free_software.Method_ID
_Model_free_software.Method_label
_Model_free_software.Model_free_list_ID
stop_
loop_
_Model_free.ID
_Model_free.Assembly_ID
_Model_free.Entity_assembly_ID
_Model_free.Entity_ID
_Model_free.Comp_index_ID
_Model_free.Comp_ID
_Model_free.Obs_atom_ID
_Model_free.Attached_atom_ID
_Model_free.Bond_vector_x_val
_Model_free.Bond_vector_y_val
_Model_free.Bond_vector_z_val
_Model_free.Bond_length_val
_Model_free.Bond_length_val_err
_Model_free.S2_val
_Model_free.S2_val_err
_Model_free.S2f_val
_Model_free.S2f_val_err
_Model_free.S2s_val
_Model_free.S2s_val_err
_Model_free.Local_tau_c_val
_Model_free.Local_tau_c_val_err
_Model_free.Tau_e_val
_Model_free.Tau_e_val_err
_Model_free.Tau_f_val
_Model_free.Tau_f_val_err
_Model_free.Tau_s_val
_Model_free.Tau_s_val_err
_Model_free.Rex_val
_Model_free.Rex_val_err
_Model_free.Chi_squared_val
_Model_free.Model_fit
_Model_free.Model_free_list_ID
stop_
loop_
_Bond_vector.ID
_Bond_vector.Model_free_ID
_Bond_vector.X_val
_Bond_vector.Y_val
_Bond_vector.Z_val
_Bond_vector.Model_free_list_ID
Stop_
save_
Re: To all relax developers: presenting relax at the ENC conference and preliminary BMRB NMR-STAR file creation for model-free results.