Library Search Against Electron Ionization Mass Spectral Databases

Perform library searches against electron ionization mass spectral databases using either the API provided by 'MS Search' software (< https://chemdata.nist.gov/dokuwiki/doku.php?id=chemdata:nistlibs>) or custom implementations of the Identity and Similarity algorithms.

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")