Calc.  SED & PREDOM / Input data-file format

Data file structure: Names and numbers

General:
Data in the input files must be separated by either commas, blanks, or end-of-line. Example:

Fe 3+,  -13.02    0 -1  1
Fe(OH)2 ,  -20.8    -2  0  1

Names and texts may contain “space”, like Fe 3+”, and therefore they must end with either a comma or an end-of-line. This also means that a comma can not be included in a chemical name: Fe(OH)2,am is an illegal name.

Comments can be added at the end of any line after a slash (/) when it follows either a comma or white space. For example:

H+, e−, Cu+2 / Three components

Therefore, a “ /” (a space followed by a slash) can not be included in the text identifying a chemical species! For example 1/2 Fe2O3 is acceptable, but Fe2O3 /2 will give unpredictable results.

Names of chemical species:
As mentioned above, a name can not contain a comma (,) and it can not contain a slash following a space ( /).

Numbers:
Real values can be entered with or without decimal point (i.e., 10.0, or 10), and with or without exponent (i.e., 1.0E-3, 1e-3, or 0.001). Integer values (like the number of chemical components) can not contain a decimal point or an exponent.