Molecular Formula Prediction for Chemical Filtering of 3D OrbiSIMS Datasets.

ABSTRACT: Modern mass spectrometry techniques produce a wealth of spectral data, and although this is an advantage in terms of the richness of the information available, the volume and complexity of data can prevent a thorough interpretation to reach useful conclusions. Application of molecular formula prediction (MFP) to produce annotated lists of ions that have been filtered by their elemental composition and considering structural double bond equivalence are widely used on high resolving power mass spectrometry datasets. However, this has not been applied to secondary ion mass spectrometry data. Here, we apply this data interpretation approach to 3D OrbiSIMS datasets, testing it for a series of increasingly complex samples. In an organic on inorganic sample, we successfully annotated the organic

SUBMITTER: Edney MK 

PROVIDER: S-EPMC8943605 | biostudies-literature | 2022 Mar

REPOSITORIES: biostudies-literature