OrbiMS1

A set of 550 MS1 pseudo-spectra of metabolite standards, acquired on an 
Orbitrap-type mass analyzer (Q Exactive, Thermo-Fisher) in electrospray ionization (ESI) 
positive mode. Spectra were generated from Thermo raw files using xcms/CAMERA.

datasets

High resolution mass spectrometry yields often large data sets of
spectra from compounds which are not present in available libraries. These
spectra need to be annotated and interpreted.
'InterpretMSSpectrum' provides a set of functions to perform such tasks for
Electrospray-Ionization and Atmospheric-Pressure-Chemical-Ionization derived
data in positive and negative ionization mode.

Jan Lisec

InterpretMSSpectrum

Interpreting High Resolution Mass Spectra

Jaeger Carsten

OrbiMS1 function

A list with 550 matrices (spectra). Two attributes are attached to 
each spectrum:<dl>
<dt>Formula</dt>
<dd>sum formula of (neutral) compound</dd><dt>ExactMass</dt>
<dd>exact mass of (neutral) compound</dd>
</dl>

Format

Orbitrap spectra — OrbiMS1

A list with 550 matrices (spectra). Two attributes are attached to 
each spectrum:<dl>
<dt>Formula</dt>
<dd>sum formula of (neutral) compound</dd>

<dt>ExactMass</dt>
<dd>exact mass of (neutral) compound</dd>


</dl>

OrbiMS1: Orbitrap spectra

Description

Usage

Arguments

Format