Law of Localised Fine Structure with application in mass spectrometry

TL;DR

This paper introduces a novel methodology using Poisson approximation to improve isotopic fine structure calculations, enhancing resolution and efficiency in mass spectrometry analysis.

Contribution

It presents a new mathematical approach that unifies concepts in isotopic structure analysis and significantly boosts resolution without added computational cost.

Findings

Boosts theoretical resolution by several orders of magnitude

Provides an efficient method to identify key peaks in isotopic structures

Unifies fine-structure, configurations, and aggregate isotopic concepts

Abstract

This paper presents a brand new methodology to deal with isotopic fine structure calculations. By using the Poisson approximation in an entirely novel way, we introduce mathematical elegance into the discussion on the trade-off between resolution and tractability. Our considerations unify the concepts of fine-structure, equatransneutronic configurations, and aggregate isotopic structure in a natural and simple way. We show how to boost the theoretical resolution in a seemingly costless way by several orders of magnitude with respect to the already very efficient algorithms operating on isotopic aggregates. We also develop an effective new way to obtain the important peaks in the most disaggregated isotopic structure localised in a precise region in the mass domain.