ASCII_MSDataCreation


This demonstration folder includes 2 transformed GC-MS analyses of Petrel obtained from trans.ASCII. The two analyses represent a total of 67 chromatogram's peaks. 
The folder can be used with the function MS.DataCreation that collects and assembles the information from chromatograms and mass spectra of the two samples in a initial data matrix with peaks in row and mass spectrum in columns.  


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_MSDataCreation function

A folder with two different transformed ascii files, each corresponding to one GC-MS analysis.

ASCII_MSDataCreation: Demonstration folder for MS.DataCreation with option DataType=ASCII

Description

Usage

Arguments

Format

Examples