ShinyMetID: An R shiny package for metabolite identification by mass spectral matching

Youngjae Oh; Shinjune Kim; Seongho Kim; Jaesik Jeong

doi:10.1016/j.chemolab.2023.104861

ShinyMetID: An R shiny package for metabolite identification by mass spectral matching

Chemometr Intell Lab Syst. 2023 Sep 15:240:104861. doi: 10.1016/j.chemolab.2023.104861. Epub 2023 Jun 1.

Authors

Youngjae Oh¹, Shinjune Kim², Seongho Kim^{3

4}, Jaesik Jeong^{5

6}

Affiliations

¹ Statistics Korea, Deajeon, 35208, Republic of Korea.
² Deaprtment of Biomedical Research Institute, Gyeongsang National University Hospital, Jinju, 52727, Republic of Korea.
³ Biostatistics and Bioinformatics Core, Karmanos Cancer Institute, Detroit, MI, 48201, USA.
⁴ Department of Oncology, School of Medicine Wayne State University, Detroit, MI, 48201, USA.
⁵ Department of Statistics, Chonnam National University, Gwangju, 61186, Republic of Korea.
⁶ Department of Bigdata Convergence, Chonnam National University, Gwangju, 61186, Republic of Korea.

Abstract

We present metabolite identification software in the form of R Shiny. Metabolite identification by mass spectral matching in gas chromatography (GC-MS)-based untargeted metabolomics can be done by using the easy-to-use software. Various similarity measures are given and toy example using graphical user interface is presented.

Keywords: GC-MS; LC-MS; Mass spectral matching; Metabolite identification.

Abstract

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