Edit the concentration parameter of a saved HDF5 file

Loads in a previously saved HDF5 dataset. If the attribute ‘concentration’ does not exist in the acq_params, this will add the concentration defined by ‘actual_conc’ into acq_params under ‘concentration’. If the attribute already exists it will simply replace the current concentration with the value of ‘actual_conc’.

from pyspecdata import *
import h5py, os

data_info = dict(
    filename="220126_Ras_M67R1a_capProbe.h5",  # file that is being edited
    file_location="ODNP_NMR_comp/ODNP",  # location of file
    actual_conc=72e-6,
)  # concentration of the dataset in M
h5 = search_filename(
    data_info["filename"], exp_type=data_info["file_location"], unique=True
)
with h5py.File(os.path.normpath(h5), "r+") as thisfile:
    acq_params = thisfile["enhancement"]["other_info"]["acq_params"]
    acq_params.attrs["concentration"] = data_info["actual_conc"]
    thisfile.close()