README.md

In mssearchr: Library Search Against Electron Ionization Mass Spectral Databases

mssearchr

The primary goal of the mssearchr package is to enhance the capabilities of R users for conducting library searches against electron ionization mass spectral databases.

The mssearchr package offers the following tools: - custom implementation of the Identity (EI Normal) algorithm; - custom implementation of the Similarity (EI Simple) algorithm; - library search via NIST API (i.e., by calling the nistms$.exe file); - reading/writing msp files.

Installation

# Install 'mssearchr' from CRAN:
install.packages("mssearchr")

# Install 'mssearchr' from GitHub:
library(devtools)
install_github("https://github.com/AndreySamokhin/mssearchr")

mssearchr documentation built on April 3, 2025, 8:28 p.m.