Accepted!

Our paper describing the negative quadrants of the van Krevelen diagram  has been accepted into Analytical Chemistry.

With the low-mass moieties ( CH4O-1 and C4O-3, for example), all the chemical formulae in the compostional space can be related.  This leads to efficient programs to find the chemical formula of a molecule from its mass (mass spectrometry).

For studying natural organic matter, mass spectrometry (with really high resolution) has produced a great amount of molecular information which is being analyzed to better understand the samples and the processes in nature that affect the samples.  The step to assign formulae is only one of several steps from sample collection to data analysis, but improving the efficiency should lead to higher throughput in the future.

This is the first of two papers, the second of which has be revised and submitted.  The second deals with the practical aspects of assigning chemical formulae.  There is still much too be done on the uniqueness problem encountered during formulae assignment, whether by future instrument improvements, more rigorous standards in analysis, or better heuristics.  The resulting samples and growing sample number leave much to be done on data analysis, from the myriad of statistical test and mining that can be done to pull out biogeochemical trends.