getVanKrevelenCategoryBounds: Get Van Krevelen category bounds for a boundary set

In EMSL-Computing/fticRanalysis: Analysis and visualization tools for FT-MS data

Get Van Krevelen category bounds for a boundary set

Description

Print Van Krevelen category bounds for a boundary set

Usage

getVanKrevelenCategoryBounds(boundary_set)

Arguments

boundary_set

character vector specifying which boundary set to use when determining class. Valid options are currently "bs1", "bs2", and "bs3".

Details

"bs1" and "bs2" are based on O:C and H:C ratio only, while "bs3" is based on other elemental ratios and counts. "bs1" is based on the boundaries given in Kim et al., 2003. "bs2" are relaxed boundary conditions given in Bailey et al., 2017 and "bs3" is given in Rivas-Ubach et al., 2018. See assign_class for comparisons of boundary sets with example data.

Value

a data.frame of Van Krevelen category bounds (Hydrogen:Carbon and Oxygen:Carbon lower and upper limits) for each category.

Author(s)

Lisa Bramer

References

Kim, S., Kramer, R. W., & Hatcher, P. G. (2003). Graphical method for analysis of ultrahigh-resolution broadband mass spectra of natural organic matter, the van Krevelen diagram. Analytical Chemistry, 75(20), 5336-5344. Bailey, V. L., Smith, A. P., Tfaily, M., Fansler, S. J., & Bond-Lamberty, B. (2017). Differences in soluble organic carbon chemistry in pore waters sampled from different pore size domains. Soil Biology and Biochemistry, 107, 133-143. Rivas-Ubach, A., Liu, Y., Bianchi, T. S., Toliċ, N., Jansson, C., & Paša-Tolić, L. (2018). Moving beyond the van Krevelen diagram: A new stoichiometric approach for compound classification in organisms. Analytical chemistry. DOI: 10.1021/acs.analchem.8b00529

EMSL-Computing/fticRanalysis documentation built on March 23, 2024, 8:36 p.m.