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257:(PAHs). A drawback of field desorption is that it is slow, mainly due to the need of ramping the current to the emitter in order to volatilize and ionize molecules. APPI can ionize both polar and nonpolar species, and an APPI spectrum can be generated in just a few seconds. However, APPI ionizes a broad range of compound classes and produces both protonated and
461:
Compounds with the same DBE have the same mass defect. Therefore, Kendrick normalization yields a set of series with identical mass defect that appear as horizontal rows in a plot of DBE versus
Kendrick mass. The data can also be plotted as a 3D heat-map to indicate the relative intensity of the mass
1016:
Wu, Zhigang; Rodgers, Ryan P.; Marshall, Alan G. (2004). "Two- and Three-Dimensional van
Krevelen Diagrams: A Graphical Analysis Complementary to the Kendrick Mass Plot for Sorting Elemental Compositions of Complex Organic Mixtures Based on Ultrahigh-Resolution Broadband Fourier Transform Ion
289:). This rescaling of the data aids in the identification of homologous series according to alkylation, class (number of heteroatoms), and type (double bond equivalent, DBE, also called rings plus double bonds or degree of unsaturation). The scaled data is then used to obtain the Kendrick
338:
453:
901:
Purcell, Jeremiah M.; Hendrickson, Christopher L.; Rodgers, Ryan P.; Marshall, Alan G. (2006). "Atmospheric
Pressure Photoionization Fourier Transform Ion Cyclotron Resonance Mass Spectrometry for Complex Mixture Analysis".
945:
Hughey, Christine A.; Hendrickson, Christopher L.; Rodgers, Ryan P.; Marshall, Alan G.; Qian, Kuangnan (2001). "Kendrick Mass Defect
Spectrum: A Compact Visual Analysis for Ultrahigh-Resolution Broadband Mass Spectra".
1404:
154:
Mass spectrometry characterization of petroleum has been performed since the first commercial mass spectrometers were introduced in the 1940s. Early mass spectrometry was limited to relatively low
1082:
616:
Cho, Yunju; Ahmed, Arif; Islam, Annana; Kim, Sunghwan (2014). "Developments in FT-ICR MS instrumentation, ionization techniques, and data interpretation methods for petroleomics".
462:
spectral peaks. From the
Kendrick plot, the species with peaks in the mass spectrum can be sorted into compound classes by the number of nitrogen, oxygen and sulfur heteroatoms.
299:
273:
Plot of
Kendrick mass defect as function of Kendrick mass; horizontal lines indicate common repeat units. Each dot in the plot corresponds to a peak measured in a mass spectrum.
237:(APPI). field desorption FT-ICR MS has enabled the identification of a large number of nonpolar components in crude oils that are not accessible by electrospray, such as
353:
205:
and coworkers. To date, many studies on petroleomic analysis of crude oils have been published. Most work has been done by the group of
Marshall at the
201:, who studied the polar species in petroleum distillates with low-resolution MS. Electrospray ionization was coupled with high-resolution FT-ICR by
40:
725:
Nadkarni, R. A. Kishore; Mendez, Aaron; Colin, Todd B. (2011). "Applications of Mass
Spectrometry in the Petroleum and Petrochemical Industries".
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Marshall, Alan G.; Rodgers, Ryan P. (2004). "Petroleomics: The Next Grand
Challenge for Chemical Analysis".
333:{\displaystyle {\textrm {Kendrick~mass~defect}}={\textrm {nominal~Kendrick~mass}}-{\textrm {Kendrick~mass}}}
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458:
where C = number of carbons, H = number of hydrogens, X= number of halogens and N = number of nitrogens. O
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Hsu, Chang S.; Hendrickson, Christopher L.; Rodgers, Ryan P.; McKenna, Amy M.; Marshall, Alan G. (2011).
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Petroleomics is the chemical characterization of petroleum such as this sample of North Sea crude oil.
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High mass resolution data analysis is usually undertaken by converting the mass spectra to the
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Zhan, Dongliang; Fenn, John B (2000). "Electrospray mass spectrometry of fossil fuels".
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Oliver C. Mullins; Eric Y. Sheu; Ahmed
Hammami; Alan G. Marshall (8 November 2007).
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448:{\displaystyle Rings+\pi Bonds=C-{\frac {H}{2}}-{\frac {X}{2}}+{\frac {N}{2}}+1\,}
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is the identification of the totality of the constituents of naturally occurring
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where the nominal Kendrick is the Kendrick mass rounded to the nearest integer.
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Matrix-assisted laser desorption ionization-time of flight mass spectrometer
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A high resolution FTICR mass spectrometer is often used for petroleomics.
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determination, petroleomic analysis sorts the chemical compounds into
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scale, in which the mass of a methylene unit is set to exactly 14 (CH
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846:"Petroleomics: advanced molecular probe for petroleum heavy ends"
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Rodgers, Ryan P.; McKenna, Amy M. (2011). "Petroleum Analysis".
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Ionization of nonpolar petroleum components can be achieved by
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Spectroscopic Analysis of Petroleum Products and Lubricants
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Interpretation of Mass Spectra of Organic Compounds
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may be too technical for most readers to understand
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555:Proceedings of the National Academy of Sciences
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146:A gas chromatography-mass spectrometer at the
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261:peaks, resulting in a complex mass spectrum.
1400:Matrix-assisted laser desorption ionization
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609:
551:"Petroleomics: Chemistry of the underworld"
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1127:
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803:International Journal of Mass Spectrometry
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130:(collective chemical characterization and
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670:Asphaltenes, Heavy Oils, and Petroleomics
592:
574:
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59:Learn how and when to remove this message
43:, without removing the technical details.
1065:"Ion Cyclotron Resonance (ICR) Overview"
1017:Cyclotron Resonance Mass Measurements".
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549:Marshall, A. G.; Rodgers, R. P. (2008).
465:The data can also be represented with a
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220:
141:
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1069:National High Magnetic Field Laboratory
207:National High Magnetic Field Laboratory
172:liquid chromatography mass spectrometry
1500:
1442:European Molecular Biology Laboratory
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216:
197:was demonstrated in 2000 by Zhan and
41:make it understandable to non-experts
264:
235:atmospheric pressure photoionization
168:gas chromatography-mass spectrometry
158:nonpolar species accessed mainly by
15:
13:
694:Mynard Hamming (2 December 2012).
193:The first petroleum analysis with
14:
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347:(DBE) is calculated according to
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255:polycyclic aromatic hydrocarbons
122:). The name is a combination of
20:
1420:Chromosome conformation capture
995:. Pearson Prentice Hall. 2011.
992:Organic Structural Spectroscopy
982:
660:
285:= 14.0000 instead of 14.01565
1:
1448:National Institutes of Health
823:10.1016/S1387-3806(99)00186-4
503:Accounts of Chemical Research
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1087:Chemical Heritage Foundation
850:Journal of Mass Spectrometry
148:National Bureau of Standards
7:
1364:Structure-based drug design
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10:
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137:
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1454:Wellcome Sanger Institute
1428:
1377:
1337:
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618:Mass Spectrometry Reviews
293:(KMD), which is given by
164:sector mass spectrometers
1410:Microfluidic-based tools
1255:Human Connectome Project
1187:Human Microbiome Project
211:Florida State University
162:with mass analysis with
1395:Electrospray ionization
1267:Human Epigenome Project
576:10.1073/pnas.0805069105
195:electrospray ionization
1436:DNA Data Bank of Japan
1352:Human proteome project
1155:Computational genomics
449:
345:Double bond equivalent
334:
274:
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174:have characterizated
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116:degree of unsaturation
90:using high resolution
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1415:Isotope affinity tags
1369:Expression proteomics
450:
335:
316:nominal~Kendrick~mass
272:
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176:petroleum distillates
145:
74:
1175:Human Genome Project
1160:Comparative genomics
1083:"Petroleum Industry"
1019:Analytical Chemistry
948:Analytical Chemistry
904:Analytical Chemistry
760:Analytical Chemistry
467:Van Krevelen diagram
354:
306:Kendrick~mass~defect
300:
1385:2-D electrophoresis
1359:Call-map proteomics
1217:Structural genomics
1204:Population genomics
1165:Functional genomics
862:2011JMSp...46..337H
815:2000IJMSp.194..197Z
630:2015MSRv...34..248C
567:2008PNAS..10518090M
561:(47): 18090–18095.
160:electron ionization
1339:Structural biology
1150:Cognitive genomics
735:10.1520/MONO10113M
445:
330:
275:
227:
217:Ionization methods
152:
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1508:Mass spectrometry
1495:
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1390:Mass spectrometer
1199:Personal genomics
1031:10.1021/ac0355449
1002:978-0-321-59256-9
960:10.1021/ac010560w
954:(19): 4676–4681.
916:10.1021/ac060754h
910:(16): 5906–5912.
772:10.1021/ac201080e
766:(12): 4665–4687.
744:978-0-8031-7020-9
711:978-0-323-14314-1
680:978-0-387-68903-6
638:10.1002/mas.21438
515:10.1021/ar020177t
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265:Kendrick analysis
243:dibenzothiophenes
94:. In addition to
92:mass spectrometry
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61:
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1314:Pharmacogenomics
1309:Pharmacogenetics
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1089:. Archived from
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1304:Paleopolyploidy
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704:. pp. 3–.
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29:This article
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1294:Microbiomics
1289:Metabolomics
1250:Connectomics
1209:
1182:Metagenomics
1095:. Retrieved
1091:the original
1072:. Retrieved
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673:. Springer.
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509:(1): 53–59.
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251:cycloalkanes
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209:(NHMFL) and
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80:Petroleomics
79:
78:
55:
49:January 2015
46:
30:
1262:Epigenomics
1194:Pangenomics
291:mass defect
1502:Categories
1347:Proteomics
1284:Lipidomics
1279:Immunomics
1097:2014-11-08
1074:2014-11-07
485:References
100:heteroatom
1513:Petroleum
1274:Glycomics
1039:0003-2700
968:0003-2700
924:0003-2700
880:1076-5174
831:1387-3806
780:0003-2700
646:0277-7037
585:0027-8424
523:0001-4842
413:−
400:−
376:π
321:−
150:in 1948.
124:petroleum
114:), type (
88:crude oil
84:petroleum
1486:Category
1212:genomics
1136:Genomics
1047:15117191
976:11605846
932:16906739
888:21438082
788:21528862
702:Elsevier
654:24942384
603:18836082
531:14730994
479:Orbitrap
473:See also
203:Marshall
180:gasoline
178:such as
104:nitrogen
1235:Biochip
858:Bibcode
811:Bibcode
626:Bibcode
594:2587575
563:Bibcode
287:daltons
188:gas oil
138:History
102:class (
35:Please
1143:Fields
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