compute_KMD_CH2: compute_KMD_CH2
In robertyoung3/MSanalyzeNOM: Utilities for Analyzing Complex Natural Organic Matter (NOM) Mixtures After Formula Assignment
Description
Usage
Arguments
Value
Description
This function computes the Kendrick mass defect (KMD) for a measured or
theoretical mass where CH2 (14.01565u) is the repeating unit (Kendrick 1963
and Hughey et al. 2001). The theoretical value is identical across members of
the same homologous CH2 series, and is useful when grouping for plots and
other purposes. The experimental (i.e., measured) value is useful, especially
in combination with the appropriate z score, for identifying homologous CH2
series while assigning formulas to measured m/z values. The number of digits
can be specified to limit rounding errors in the KMD calculation.
Usage
1
compute_KMD_CH2(df, KMDtype = "theor", num_digits = 4)
Arguments
df
a tibble containing the following column names: "mz" and "theor_mz"
KMDtype
a character string in c("exper", "theor") identifying the
desired calculation
num_digits
an integer indicating the number of desired digits for the
KMD value (default = 4)
Value
df with a column containing the desired KMD values
robertyoung3/MSanalyzeNOM documentation built on June 7, 2021, 7:46 a.m.
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Description Usage Arguments Value
Description
This function computes the Kendrick mass defect (KMD) for a measured or theoretical mass where CH2 (14.01565u) is the repeating unit (Kendrick 1963 and Hughey et al. 2001). The theoretical value is identical across members of the same homologous CH2 series, and is useful when grouping for plots and other purposes. The experimental (i.e., measured) value is useful, especially in combination with the appropriate z score, for identifying homologous CH2 series while assigning formulas to measured m/z values. The number of digits can be specified to limit rounding errors in the KMD calculation.
Usage
1 | compute_KMD_CH2(df, KMDtype = "theor", num_digits = 4)
|
Arguments
df |
a tibble containing the following column names: "mz" and "theor_mz" |
KMDtype |
a character string in c("exper", "theor") identifying the desired calculation |
num_digits |
an integer indicating the number of desired digits for the KMD value (default = 4) |
Value
df with a column containing the desired KMD values
R Package Documentation
Browse R Packages
We want your feedback!
Note that we can't provide technical support on individual packages. You should contact the package authors for that.
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