Does anyone use R to align chromatograms of a GS-MS?

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Sk. Abdul Amin

Dear Izaskun Pérez-de-Heredia,

GCalignR is another R package for aligning GC data (https://www.biorxiv.org/content/early/2017/02/22/110494).

You may also try XCMS Online and MetAlign (links attached)

https://xcmsonline.scripps.edu/landing_page.php?pgcontent=toolbox

https://www.wur.nl/nl/Expertises-Dienstverlening/Onderzoeksinstituten/RIKILT/show-rikilt/MetAlign.htm

Thanks,

Aamin.

Izaskun Pérez-de-Heredia

Dear Dr Amin,

Thank you for your help.

Kind regards,

Izaskun.

Biswapriya Biswavas Misra

The most updated and popular one would be eRah from Oscar Yane's group for GC-MS spectral alignment using R:

eRah: A Computational Tool Integrating Spectral Deconvolution and Alignment with Quantification and Identification of Metabolites in GC/MS-Based Metabolomics : Article ERah: A Computational Tool Integrating Spectral Deconvolutio...

and the tool: http://CRAN.R-project.org/package=erah.