Mass Spectrometry for Metabolomics

277 Pages·2022·9.278 MB·English

by  Raúl González-Domínguez

Methods in
Molecular Biology 2571
Raúl González-Domínguez Editor
Mass
Spectrometry for
Metabolomics
M M B
ETHODS IN OLECULAR IO LO GY
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JohnM.Walker
School of Lifeand MedicalSciences
University ofHertfordshire
Hatfield, Hertfordshire, UK
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Mass Spectrometry
for Metabolomics
Edited by
Raúl González-Domínguez
Instituto de Investigación e Innovación Biomédica de Cádiz, Hospital Universitario Puerta del Mar,
Cádiz, Spain
Editor
Rau´lGonza´lez-Dom´ınguez
InstitutodeInvestigacio´n
eInnovacio´nBiome´dicadeCa´diz
HospitalUniversitarioPuertadelMar
Ca´diz,Spain
ISSN1064-3745 ISSN1940-6029 (electronic)
MethodsinMolecularBiology
ISBN978-1-0716-2698-6 ISBN978-1-0716-2699-3 (eBook)
https://doi.org/10.1007/978-1-0716-2699-3
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Preface
Mass spectrometry (MS) has become the most widely employed analytical technique in
metabolomics because of its sensitivity, selectivity, and broad coverage thanks to the avail-
ability of multiple instrumental configurations. This book provides a comprehensive over-
viewofstate-of-the-artmetabolomicsmethodsbasedonMS,andtheirapplicationinfood,
nutrition, and biomedical research. In this volume of the Methods in Molecular Biology
series, 22 chapters are assembled covering hot topics related to sample preparation, chro-
matographic and electrophoretic separation, MS-based analysis, as well as data processing
andanalysis.
Thefirstpartofthisbookiscomprisedofinnovativemetabolomicsapproachesinfood
scienceandnutritionresearch.Chapter1presentsanovelmethodbasedonreversed-phase
liquid chromatography (RPLC) coupled with diode array detector and MS for high-
throughput, comprehensive, and quantitative fingerprinting of a broad range of phenolic
compounds and related metabolites in different food products. In Chaps. 2 and 3, the
authors explain how to analyze volatile metabolites in vinegar samples by applying solid-
phase microextraction (SPME) and stir bar sorptive extraction (SBSE) techniques in com-
bination with gas chromatography–mass spectrometry (GC-MS). Chapter 4 describes the
application of untargeted metabolomics based on liquid chromatography coupled to high
resolution mass spectrometry (LC-HRMS) for the discovery of food intake biomarkers in
blood and urine samples. Finally, Chap. 5 illustrates the potential of metabolomics to
investigate the anti-proliferative capacity of bioactive compounds from fruit by-products
againstcoloncancercells.
Inthesecondpart,wegather14chaptersfocusedontheapplicationofmetabolomicsin
biomedical research. Chapters 6, 7 and 8 describe complementary MS-based hyphenated
platforms for untargeted metabolomics of common biological fluids (e.g., blood, urine),
namely reversed-phase liquid chromatography (RPLC, Chap. 6), hydrophilic interaction
liquid chromatography (HILIC, Chap. 7), and capillary electrophoresis (CE, Chap. 8). In
relationtoCE-basedmetabolomics,Chaps.9and10presentnovelanalyticaldevelopments
for direct analysis of highly saline samples using in-capillary preconcentration and for
enhancing the analysis of acidic metabolites using chemical derivatization, respectively.
Chapter 11 outlines a metabolomics multi-platform, based on the combination of RPLC
andHILIC,tocapturetheplasmaanderythrocytemetabolomesbehindchildhoodobesity
and insulin resistance. In this vein, Chap. 12 details how to characterize the plasmatic and
erythroid multi-elemental biodistribution in childhood obesity using a method based on
protein precipitation under non-denaturing conditions and further analysis by inductively
coupled plasma mass spectrometry. The last chapters of this part ofthe book deal with the
analysis of other tissues and biological samples. Chapter 13 presents an untargeted meta-
bolomics workflow for brain tissue analysis based on two LC-MS methods combining
reversed-phase and HILIC chromatography, whereas Chap. 14 focuses on the targeted
determination of cholesterol in liver by GC-MS. The next three chapters revolve around
the potential of MS to characterize ocular samples. In Chap. 15, the authors describe a
simple method for the preparation and metabolomics analysis of aqueous humor samples
usingRPLC-MSandHILIC-MS.Chapter16tacklestheanalysisofserotoninandL-DOPA
in ocular tissues by imaging mass spectrometry. On the other hand, the method described
v
vi Preface
under Chap. 17 explains how to conduct isobaric incorporation of C13-histidine for the
assessment of remyelination in the optic nerve. Chapter 18 details an innovative workflow
for the isolation and lipidomics analysis of extracellular vesicles from human breast milk.
Finally, Chap. 19 introduces a robust LC-HRMS-based metabolomics and lipidomics
platformfor theinvestigationofculturedhepaticcelllines.
To conclude, this book also includes three chapters addressing the importance of data
processing and statistical analysis in MS-based metabolomics. Chapter 20 reviews the
available tools and resources for conducting each of the steps usually required in metabo-
lomicsdataprocessing,namelydatapreprocessing,dataanalysis,annotation,andfunctional
analysis. In Chap. 21, a typical data processing procedure is provided for the analysis and
qualitycontroloftargetedmetabolomicsLC-MS-baseddata.Thefinalchapterpresentsan
instrument-agnostizingmethodologyforLC-MSaimedtoprovidestandardizedandcom-
parablechromatographicfingerprintsregardlessoftheinstrument.
In summary, this volume in the Methods in Molecular Biology series represents a
collection of the expertise of leading scientists in the field of metabolomics and mass
spectrometry research. Considering its multidisciplinary scope, I hope a broad target
audiencewillbenefitofthistimelybook,includingchemists,biochemists,biologists,nutri-
tionists, clinicians, and other experts working in the growing and exciting field of
metabolomics.
Ca´diz,Spain Rau´lGonza´lez-Domı´nguez
Contents
Preface ..................................................................... v
Contributors................................................................. xi
1 ComprehensiveandHigh-ThroughputMethodforQuantitative
FingerprintingofPhenolicCompounds ..... ....... ........ ....... ........ 1
Rau´lGonza´lez-Domı´nguez,AnaSayago,Marı´aSantos-Martı´n,
andA´ngelesFerna´ndez-Recamales
2 DeterminationofVolatileMetabolitesinVinegarbySolid-Phase
Microextraction–GasChromatography–MassSpectrometry
(SPME–GC–MS) .......... ........ ....... ....... ........ ....... ........ 13
RemediosCastroandEnriqueDura´n-Guerrero
3 DeterminationofVolatileMetabolitesinVinegarbyStirBarSorptive
Extraction–GasChromatography–MassSpectrometry
(SBSE–GC–MS).... ....... ........ ....... ....... ...... .. .... ... ........ 21
EnriqueDura´n-GuerreroandRemediosCastro
4 DiscoveryofFoodIntakeBiomarkersUsingMetabolomics ...... .... ........ 33
LeticiaLacalle-Bergeron,DavidIzquierdo-Sandoval,
JuanV.Sancho,andTaniaPortole´s
5 MetabolomicCharacterizationoftheAntiproliferativeActivity
ofBioactiveCompoundsfromFruitBy-ProductsAgainst
ColonCancerCells ........ ........ ....... ....... ........ ....... ........ 45
GerardoAlvarez-Rivera,AlbertoValde´s,andAlejandro Cifuentes
6 UntargetedMetabolomicsbyLiquidChromatography–MassSpectrometry
inBiomedicalResearch ..... ........ ... .... ...... ......... ....... ........ 57
CaridadDı´azandCarmenGonza´lez-Olmedo
7 UntargetedMetabolomicsforDisease-SpecificSignatures..... ....... ........ 71
ConstantinaChalikiopoulou,Jose´CarlosG(cid:1)omez-Tamayo,
andTheodoraKatsila
8 MetabolomicsAnalysisofBlood,Urine,andSalivaSamplesBased
onCapillaryElectrophoresis–MassSpectrometry..... ........ ....... ........ 83
MasahiroSugimotoandYumiAizawa
9 CapillaryElectrophoresis–MassSpectrometryfor theDirectAnalysis
ofMetabolitesinHighlySalineSamplesUsingIn-Capillary
Preconcentration.... ....... ........ ....... ....... ..... ... ....... ........ 95
MarlienvanMeverandRawiRamautar
10 ChemicalDerivatizationtoEnhanceCapillaryElectrophoresis
MassSpectrometricAnalysisofAcidicMetabolites
inMammalianCells........ ........ ....... ....... ........ ....... ........ 105
MarlienvanMeverandRawiRamautar
vii
viii Contents
11 UntargetedMetabolomicsBasedonLiquidChromatography–Mass
Spectrometryfor theAnalysisofPlasmaandErythrocyteSamples
inChildhoodObesity ...... ........ ....... ....... ........ ....... ........ 115
A´lvaro Gonza´lez-Domı´nguez,MarinaArmeni,OttoSavolainen,
AlfonsoMarı´aLechuga-Sancho,RikardLandberg,
andRau´lGonza´lez-Domı´nguez
12 CharacterizationofthePlasmaticandErythroidMultielemental
BiodistributioninChildhoodObesityUsingaHigh-Throughput
MethodforSizeFractionationofMetalSpecies...... ........ ....... ........ 123
A´lvaro Gonza´lez-Domı´nguez,Marı´aMilla´n-Martı´nez,
DanielSa´nchez-Rodas,AlfonsoMarı´aLechuga-Sancho,
andRau´lGonza´lez-Domı´nguez
13 AnalysisofBrainMetabolitesUsingTwoComplementary
Ultrahigh-PerformanceLiquidChromatography–Mass
SpectrometryMethods ..... ........ ....... ....... ........ ...... ....... .. 133
AlexaM.Jauregui,SofiaE.Parellada,EmilyNeag,
andSanjoyK.Bhattacharya
14 AnalysisofCholesterolfromtheLiverUsingGasChromatography–Mass
Spectrometry....... ....... ........ ....... ....... ........ ....... ........ 143
MeherA.Saleem,BetsyBenitez,CharlesYaros,GabrielleYamar,
andSanjoyK.Bhattacharya
15 MetabolomicsAnalysisofAqueousHumorBasedonLiquid
Chromatography–MassSpectrometry ....... ....... ........ ....... ........ 149
KarolinaPietrowska,DianaAnnaDmuchowska,AdamKretowski,
andMichalCiborowski
16 AnalysesandLocalizationofSerotoninandL-DOPAinOcularTissues
byImagingMassSpectrometry..... ....... .... .... ........ ....... ........ 157
VarunKrishnan,SeanMeehan,ColinHayter,andSanjoyK.Bhattacharya
17 IsobaricIncorporationofC13-Histidinefor theAssessment
ofRemyelination .......... ........ ....... ....... ........ ....... ........ 169
FaithChristineHarvey,AnddreOsmarValdivia,ColinHayter,
andSanjoyK.Bhattacharya
18 IsolationandLipidomicScreeningofHumanMilk
ExtracellularVesicles ....... ........ ....... ....... ...... .. ....... ........ 177
VictoriaRamos-Garcia,IsabelTen-Dome´nech,AbelAlbiach-Delgado,
MartaG(cid:1)omez-Ferrer,PilarSepu´lveda,AnnaParra-Llorca,
LauraCampos-Berga,AlbaMoreno-Gime´nez,GuillermoQuinta´s,
andJuliaKuligowski
19 MassSpectrometry-BasedUntargetedMetabolomicsandLipidomics
PlatformstoAnalyzeCellCultureExtracts.......... ........ ....... ........ 189
EliasIturrospe,KatyenyManueladaSilva,MariavandeLavoir,
RaniRobeyns,MatthiasCuykx,TamaraVanhaecke,
AlexanderL.N.vanNuijs,andAdrianCovaci
20 DataProcessingandAnalysisinMassSpectrometry-Based
Metabolomics...... ....... ........ ....... ....... ........ ....... ........ 207
A´ngelaPeralbo-Molina,PolSol`a-Santos,AlexandrePerera-Lluna,
andEduardoChicano-Ga´lvez
Contents ix
21 DataProcessingandAnalysisinLiquidChromatography–Mass
Spectrometry-BasedTargetedMetabolomics........ ........ ....... ........ 241
MasahiroSugimoto,YumiAizawa,andAtsumiTomita
22 Instrument-AgnostizingMethodologyforLiquidChromatography–Mass
SpectrometrySystems ...... ........ ....... ....... ........ ....... ........ 257
Rosalı´aL(cid:1)opez-Ruı´z,SandraMartı´n-Torres,AnaM.Jime´nez-Carvelo,
RobertoRomero-Gonza´lez,andLuisCuadros-Rodrı´guez
Index ...................................................................... 271