Ion mobility spectrometry‐mass spectrometry (IMS‐MS) of small molecules: Separating and assigning structures to ions

C Lapthorn, F Pullen… - Mass spectrometry …, 2013 - Wiley Online Library
The phenomenon of ion mobility (IM), the movement/transport of charged particles under the
influence of an electric field, was first observed in the early 20th Century and harnessed later …

Advances in structure elucidation of small molecules using mass spectrometry

T Kind, O Fiehn - Bioanalytical reviews, 2010 - Springer
The structural elucidation of small molecules using mass spectrometry plays an important
role in modern life sciences and bioanalytical approaches. This review covers different soft …

Structural characterization of drug-like compounds by ion mobility mass spectrometry: comparison of theoretical and experimentally derived nitrogen collision cross …

I Campuzano, MF Bush, CV Robinson… - Analytical …, 2012 - ACS Publications
We present the use of drug-like molecules as a traveling wave (T-wave) ion mobility (IM)
calibration sample set, covering the m/z range of 122.1–609.3, the nitrogen collision cross …

A tutorial in small molecule identification via electrospray ionization‐mass spectrometry: The practical art of structural elucidation

T De Vijlder, D Valkenborg, F Lemière… - Mass spectrometry …, 2018 - Wiley Online Library
The identification of unknown molecules has been one of the cornerstone applications of
mass spectrometry for decades. This tutorial reviews the basics of the interpretation of …

Quantum chemistry calculations for metabolomics: Focus review

RM Borges, SM Colby, S Das, AS Edison… - Chemical …, 2021 - ACS Publications
A primary goal of metabolomics studies is to fully characterize the small-molecule
composition of complex biological and environmental samples. However, despite advances …

Computational mass spectrometry for metabolomics: identification of metabolites and small molecules

S Neumann, S Böcker - Analytical and bioanalytical chemistry, 2010 - Springer
The identification of compounds from mass spectrometry (MS) data is still seen as a major
bottleneck in the interpretation of MS data. This is particularly the case for the identification of …

Non-targeted screening approaches for contaminants and adulterants in food using liquid chromatography hyphenated to high resolution mass spectrometry

AM Knolhoff, TR Croley - Journal of Chromatography A, 2016 - Elsevier
The majority of analytical methods for food safety monitor the presence of a specific
compound or defined set of compounds. Non-targeted screening methods are …

Critical practical aspects in the application of liquid chromatography–mass spectrometric studies for the characterization of impurities and degradation products

M Narayanam, T Handa, P Sharma, S Jhajra… - … of pharmaceutical and …, 2014 - Elsevier
Liquid chromatography–mass spectrometry (LC–MS) is considered today as a mainstay tool
for the structure characterization of minor components like impurities (IMPs) and degradation …

Baseline resolution of isomers by traveling wave ion mobility mass spectrometry: investigating the effects of polarizable drift gases and ionic charge distribution

PM Lalli, YE Corilo, M Fasciotti… - Journal of Mass …, 2013 - Wiley Online Library
We have studied the behavior of isomers and analogues by traveling wave ion mobility
mass spectrometry (TWIM‐MS) using drift‐gases with varying masses and polarizabilities …

Sites of metabolic substitution: investigating metabolite structures utilising ion mobility and molecular modelling

GJ Dear, J Munoz‐Muriedas… - Rapid …, 2010 - Wiley Online Library
Drug metabolism is an integral part of the drug development and drug discovery process. It
is required to validate the toxicity of metabolites in support of safety testing and in particular …