get_isotope_info: Retrieve NIST element and isotope data

In ume: Ultrahigh-Resolution Mass Spectrometry Data Evaluation for Complex Organic Matter

Retrieve NIST element and isotope data

Description

Checks if element/isotope columns are present in mfd and lookup of NIST isotope information (based on masses). Can be applied to a formula library and any table having molecular formula data. If only an element name is identified, the symbol and data of the lightest isotope of the element will be returned. For example, the column name "C" will return "12C" isotope data.

Usage

get_isotope_info(mfd, masses = ume::masses, verbose = FALSE, ...)

Arguments

mfd	data.table with molecular formula data as derived from ume::assign_formulas. Column names of elements/isotopes must match names in the isotope column of ume::masses; values are integers representing counts per formula.
masses	A data.table. Defaults to ume::masses (based on NIST data) containing isotope information for elements, including nominal and exact mass, relative abundance, and Hill system order.
verbose	logical; if TRUE, show progress messages.
...	Additional arguments passed to methods.

Value

A data.table containing information on all isotopes identified in mfd and a column "orig_name" having the original names of the isotope / element columns in mfd. Results are ordered according to Hill system.

Examples

get_isotope_info(mfd = mf_data_demo, verbose = TRUE)

ume documentation built on Dec. 13, 2025, 1:06 a.m.