Statistical analysis and modeling of mass spectrometry (MS) data have a long and rich
history with several modern MS-based applications using statistical and chemometric …

Mass spectrometry (MS) has become the central technique that is extensively used for the
analysis of molecular structures of unknown compounds in the gas phase. It manipulates the …

Activation energy characterization of competing reactions is a costly but crucial step for
understanding the kinetic relevance of distinct reaction pathways, product yields, and myriad …

Abstract Purpose or Objective Chemical and physical stabilities are two key features
considered in pharmaceutical development. Chemical stability is typically reported as a …

Deep learning Neural Networks (NN) have been developed in the field of molecular
modeling for the purpose of circumventing the high computational cost of quantum …

Purpose Significant resources are spent on developing robust liquid chromatography (LC)
methods with optimum conditions for all project in the pipeline. Although, data-driven …

Diagnostic gas‐phase ion‐molecule reactions serve as a powerful alternative to collision‐
activated dissociation for the structural elucidation of analytes when using tandem mass …

Non-targeted screening with LC/ESI/HRMS aims to identify the structure of the detected
compounds using their retention time, exact mass, and fragmentation pattern. Challenges …

The development of accurate and explicable machine learning models to predict the
properties of topologically complex systems is a challenge in materials science. Porous …

Substituted ureas correspond to a class of organic compounds commonly used in
agricultural and chemical fields. However, distinguishing between different ureas and …