Spectral binning as an approach to post-acquisition processing of high resolution FIE-MS metabolome fingerprinting data.

ABSTRACT:

Introduction

Flow infusion electrospray high resolution mass spectrometry (FIE-HRMS) fingerprinting produces complex, high dimensional data sets which require specialist in-silico software tools to process the data prior to analysis.

Objectives

Present spectral binning as a pragmatic approach to post-acquisition procession of FIE-HRMS metabolome fingerprinting data.

Methods

A spectral binning approach was developed that included the elimination of single scan m/z events, the binning of spectra and the averaging of spectra across the infusion profile. The modal accurate m/z was then extracted for each bin. This approach was assessed using four different biological matrices and a mix of 31 known chemical standards analysed by FIE-HRMS using an Exactive Orbitrap. Bin pur

SUBMITTER: Finch JP 

PROVIDER: S-EPMC9345815 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature