I would to draw your attention to free software available at the
homepage of RSC:
http://www.rsc.org/is/journals/current/chemscience/ch00405C0040.htm
(http://tinyurl.com/6d2fk)

Final (data) analysis

Checking your experimental data for publication has just been made
easier, thanks to a collaboration between the Unilever Centre for
Molecular Science Informatics (at the University of Cambridge) and the
Royal Society of Chemistry.

Experimental data on new molecules in organic and inorganic chemistry
is usually presented in a standard form, varying little from journal
to journal. Ensuring that it is consistent and free from transcription
errors, often seen as a laborious and time-consuming task, can now be
done at the press of a button using a specially developed Java toolkit.
....