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Library Search Against Electron Ionization Mass Spectral Databases

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AndreySamokhin/mssearchr

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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")

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Library Search Against Electron Ionization Mass Spectral Databases

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