ASCII_TransASCII


This demonstration folder includes 2 raw GC-MS analyses of Petrel in ASCII format. 
The data in ASCII format have to be transformed with the function trans.ASCII for further analyses with MS.DataCreation. 
The folder can be used with the function trans.ASCII to transform the raw ascii GC-MS data in the format suitable for MS.DataCreation.  


datasets

Package for the detection of molecules in complex mixtures
of compounds. It creates an initial_DATA matrix from several
GC-MS analyses by collecting and assembling the information
from chromatograms and mass spectra (MS.DataCreation), It can
read several format (ASCII, CDF, mzML, mzXML or mzData).It
tests for the best unsupervised clustering method to group
similar mass spectra into molecules (MS.test.clust).It runs the
optimal unsupervised clustering method on the initial_DATA
matrix, identifies the optimal number of clusters, produces
different files for facilitating the quality control and
identification of putative molecules, and returns
fingerprinting or profiling matrices (MS.clust).It converts
output files from MS.clust for NIST mass spectral library
search and ARISTO webtool search

Yann Guitton

MSeasy

Preprocessing of Gas Chromatography-Mass Spectrometry (GC-MS)
data

ASCII_TransASCII function

A folder with two different raw ascii files corresponding to the two different GC-MS analyses.

ASCII_TransASCII: Demonstration folder for trans.ASCII

Description

Usage

Arguments

Format

Examples