OrbiMS1 {InterpretMSSpectrum}

Orbitrap spectra

Description

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.

Usage

data(OrbiMS1)

Format

A list with 550 matrices (spectra). Two attributes are attached to each spectrum:

Formula

sum formula of (neutral) compound

ExactMass

exact mass of (neutral) compound