Contains molecular formula data and metainformation on formulas. The metainformation
mf_data_demoA data.table with ~9245 rows (formulas) and 65 variables:
Unique ID (integer) for each analysis
Unique ID (integer) for each mass peak in the peak list 'pl'
Mass to charge ratio of the singly charged molecular ion (numeric)
Measured mass peak magnitude of the singly charged molecular ion (numeric)
Normalized intensity as calculated by calc_norm_int()
Neutral measured mass of the molecular ion
Neutral calculated mass of the assigned formula
Realtive mass accuracy of measured mass compared to m_cal (in ppm)
Nominal mass of the neutral molecule
molecular formula (no differentiation of isotopes)
Double bond equivalent
12CNumber of carbon atoms (12C)
1HNumber of hydrogen atoms
hydrogen / carbon ratio in a molecular formula
oxygen / carbon ratio in a molecular formula
nitrogen / carbon ratio in a molecular formula
sulfur / carbon ratio in a molecular formula
Aromaticity index according to Koch and Dittmar (2008, 2016)
z score according to Stenson et al. (2003)
Kendrick mass defect (based on CH2-units) according to Kendrick (1963)
Calculated threshold value for relative mass accuracy (in ppm) that can be used for formular filtering
Identifier for each unique molecular formula identified in the unfiltered dataset
Molecular formula that was identified (CRAM == 1) as carboxylic rich alicyclic molecule according to Hertkorn et al. (2006). See ume::known_mf for details.
Measured relative peak magnitude of the 13C1 isotope compared to the parent ion (0 if isotope was not existing)
Measured relative peak magnitude of the 15N1 isotope compared to the parent ion (0 if isotope was not existing)
Measured relative peak magnitude of the 34S1 isotope compared to the parent ion (0 if isotope was not existing)
Deviation of the 12C/13C isotope ratio represented in carbon numbers according to Koch et al. (2007)
DBE minus O
Nominal oxidation state of carbon according to LaRowe & Van Cappellen (2011)
Standard molal Gibbs energies of the oxidation half reactions of organic compounds according to LaRowe & Van Cappellen (2011)
Total number of carbon and oxygen atoms in a molecular formula
Total number of nitrogen, sulfur, and phosphorus atoms in a molecular formula
Number of occurrences of a molecular formula in the entire unfiltered set of formulas
Number of molecular formula assignments per molecular mass in the unfiltered set of formulas
Number of molecular formula assignments per molecular mass after filter process
Magnitude of the base peak in a mass spectrum
Total magnitude of the reference that was used for normalization (cf. calc_norm_int())
Other ume data:
known_mf,
lib_demo,
masses,
nice_labels_dt,
peaklist_demo,
tab_ume_labels