Proposal: Recommendation on Measuring and Providing Mass Spectra as Chemical Information of Organic Molecules (Secondary Publication).

Abstract

INTRODUCTION Many of us have surely had the experience of measuring the mass spectrum of a substance with a speci c purpose in mind and then having struggled to ascertain as to what should be considered important during the analysis, and which mass spectrum should be used to represent the substance. e MassBank Database Committee of the Mass Spectrometry Society of Japan has been holding discussions since the summer of 2017 to propose a set of guidelines to answer such questions. On request, several members of the society have provided us with their opinions on these questions. is paper aims to provide speci c guidelines, based on our discussions and society member’s opinions, on the methods of measurement and the correct manner of representation of: (1) mass spectra with electron ionization (EI), which is widely used in the mass spectrometry of substances, and (2) product ion spectra, obtained by the combination of electrospray ionization (ESI), which is a so ionization, and tandem mass spectrometry (MS/MS), which analyzes product ions by a high resolving mass analyzer. We assume situations where researchers, technicians, undergraduate and graduate students measure mass spectra and submit them as experimental data that lead to conclusions in academic papers, or as supporting data for documentation. In order to provide unambiguous and reliable guidelines that incorporate the latest developments in the eld of mass spectrometry, we request the society members to submit their opinions to this committee (Mail address: msdb@mssj.jp).