What determines MALDI ion yields? A molecular dynamics study of ion loss mechanisms

Analytical and Bioanalytical Chemistry

Volumn 402, Issue 8, 2012, Pages 2511-2519

  Knochenmuss, Richard ^a   Zhigilei, Leonid V ^b  

^a TOFWERK AG   (Switzerland)

^b University of Virginia   (United States)

Author keywords

MALDI ionisation; Molecular dynamics; Recombination

Indexed keywords

ANALYTICAL METHOD; ION FORMATION; ION LOSS; ION LOSS MECHANISMS; ION RECOMBINATION; ION VELOCITY; ION YIELDS; MATRIX ASSISTED LASER DESORPTION/IONIZATION; MOLECULAR DYNAMICS SIMULATIONS; PHYSICAL PHENOMENA; PLUME EXPANSION; PUMP PROBE MEASUREMENT; RECOMBINATION; SENSITIVITY TO PARAMETERS; SOFT THRESHOLD; TIME-SCALES; TUNNELING MODELS; TUNNELING RECOMBINATION;

MOLECULAR DYNAMICS;

IONS;

ION;

ARTICLE; CHEMISTRY; MASS SPECTROMETRY; MOLECULAR DYNAMICS;

IONS; MOLECULAR DYNAMICS SIMULATION; SPECTROMETRY, MASS, MATRIX-ASSISTED LASER DESORPTION-IONIZATION;

EID: 84859105896     PISSN: 16182642     EISSN: 16182650     Source Type: Journal    
DOI: 10.1007/s00216-011-5194-x     Document Type: Article

References (51)

1. R Knochenmuss 2006 Ion formation mechanisms in UV-MALDI Analyst 131 966 986 10.1039/b605646f 1:CAS:528:DC%2BD28XosFGmsrY%3D
2. K Dreisewerd 2003 The desorption process in MALDI Chem Rev 103 395 426 10.1021/cr010375i 1:CAS:528:DC%2BD3sXlsFaruw%3D%3D
3. AA Puretzky DB Geohegan 1997 Gas-phase diagnostics and LIF imaging of 3-hydroxypicolinic acid MALDI matrix plumes Chem Phys Lett 286 425 432 10.1016/S0009-2614(98)00013-X
4. K Dreisewerd M Schürenberg M Karas F Hillenkamp 1995 Influence of the laser intensity and spot size on the desorption of molecules and ions in matrix-assisted laser-desorption/ionization with a uniform beam profile Int. J. Mass Spectrom. Ion Proc. 141 127 148 10.1016/0168-1176(94)04108-J 1:CAS:528:DyaK2MXktFeqtr8%3D
5. C Mowry M Johnston 1993 Simultaneous detection of ions and neutrals produced by matrix-assisted laser desorption Rapid Comm Mass Spectrom 7 569 575 10.1002/rcm.1290070702 1:CAS:528:DyaK3sXlslehtL4%3D
6. AP Quist T Huth-Fehre BUR Sundqvist 1994 Total yield measurements in matrix-assisted laser desorption using a quartz crystal microbalance Rapid Commun Mass Spectrom 8 149 154 10.1002/rcm.1290080204 1:CAS:528: DyaK2cXhvVKms70%3D
7. W Ens Y Mao F Mayer KG Standing 1991 Properties of matrix-assisted laser desorption. Measurements with a time-to-digital converter Rapid Commun Mass Spectrom 5 117 123 10.1002/rcm.1290050306 1:CAS:528:DyaK3MXitFOgs74%3D
8. M Karas M Glückmann J Schäfer 2000 Ionization in MALDI: singly charged molecular ions are the lucky survivors J Mass Spectrom 35 1 12 10.1002/(SICI)1096-9888(200001)35:1<1::AID-JMS904>3.0.CO;2-0 1:CAS:528:DC%2BD3cXhtVans7g%3D
9. SA Pshenichnyuk NL Asfandiarov 2004 The role of free electrons in MALDI: electron capture by molecules of alpha-cyano-4-hydroxycinnamic acid Eur. J. Mass Spectrom. 10 477 486 10.1255/ejms.650 1:CAS:528:DC%2BD2cXns1Orurc%3D
10. SA Pshenichnyuk NL Asfandiarov VS Fal'ko VG Lukin 2003 Temperature dependence of dissociative electron attachment to molecules of gentisic acid, hydroquinone and p-benzoquinone Int J Mass Spectrom 227 281 288 10.1016/S1387-3806(03)00168-4 1:CAS:528:DC%2BD3sXktVCls78%3D
11. SA Pshenichnyuk NL Asfandiarov VS Fal'ko VG Lukin 2003 Temperature dependencies of negative ion formation by capture of low-energy electrons for some typical MALDI matrices Int J Mass Spectrom 227 259 272 10.1016/S1387- 3806(03)00166-0 1:CAS:528:DC%2BD3sXktVClsrc%3D
12. Lippa TP, Eustis SN, Wang D, Bowen KH (2007) Electrophilic properties of common MALDI matrix molecules. Int J Mass Spectrom. submitted
13. R Knochenmuss G McCombie M Faderl 2006 The dependence of MALDI ion yield on metal substrates: photoelectrons from the metal vs. surface-enhanced matrix photoionization J Phys Chem A 110 12728 12733 10.1021/jp064760t 1:CAS:528:DC%2BD28XhtFCqt73L
14. G McCombie R Knochenmuss 2006 Enhanced MALDI ionization efficiency at the metal-matrix interface: practical and mechanistic consequences of sample thickness and preparation method J Am Soc Mass Spectrom 17 737 745 10.1016/j.jasms.2006.02.005 1:CAS:528:DC%2BD28XjvFynt7Y%3D
15. M Karas R Krueger 2003 Ion formation in MALDI: the cluster ionization mechanism Chem Rev 103 427 439 10.1021/cr010376a 1:CAS:528: DC%2BD3sXksFKhtw%3D%3D
16. TW Jaskolla M Karas 2011 Compelling evidence for lucky survivor and gas phase protonation: the unified MALDI analyte protonation mechanism J Am Soc Mass Spectrom 22 976 988 10.1007/s13361-011-0093-0 1:CAS:528:DC%2BC3MXnt1Ohsrc%3D
17. S Alves I Fournier C Afonso F Wind J-C Tabet 2006 Gas-phase ionization/desolvation processes and their effect on protein charge state distributions under MALDI conditions Eur J Mass Spectrom 12 369 383 10.1255/ejms.822 1:CAS:528:DC%2BD2sXktVOjtbw%3D
18. I Fournier A Brunot J-C Tabet G Bolbach 2002 Delayed extraction experiments using a repulsive potential before ion extraction: evidence of clusters as ion precursors in UV-MALDI. Part I: dynamical effects with the matrix 2,5-dihydroxybenzoic acid Int J Mass Spectrom 213 203 215 10.1016/S1387-3806(01)00540-1 1:CAS:528:DC%2BD38XhsFaktLw%3D
19. I Fournier A Brunot J-C Tabet G Bolbach 2005 Delayed extraction experiments using a repulsive potential before ion extraction: evidence of non-covalent clusters as ion precursors in UV MALDI. Part II-dynamic effects with alpha-cyano-4-hydroxycinnamic acid matrix J Mass Spectrom 40 50 59 10.1002/jms.772 1:CAS:528:DC%2BD2MXht1Wlu70%3D
20. V Livadaris J-C Blais J-C Tabet 2000 Formation of non-specfic protein cluster ions in MALDI: abundances and dynamical aspects Eur J Mass Spectrom 6 409 413 10.1255/ejms.363 1:CAS:528:DC%2BD3MXptVagsQ%3D%3D
21. R Knochenmuss 2002 A quantitative model of ultraviolet matrix-assisted laser desorption and ionization J Mass Spectrom 37 867 877 10.1002/jms.349 1:CAS:528:DC%2BD38XmvFOjtr0%3D
22. R Knochenmuss 2003 A quantitative model of UV-MALDI including analyte ion generation Anal Chem 75 2199 10.1021/ac034032r 1:CAS:528:DC%2BD3sXivFagur8%3D
23. R Knochenmuss 2009 A bipolar rate equation model of MALDI primary and secondary ionization processes, with application to positive/negative analyte ion rations and suppression effects Int J Mass Spectrom 285 105 113 10.1016/j.ijms.2009.05.002 1:CAS:528:DC%2BD1MXoslejsb4%3D
24. LV Zhigilei PBS Kodali BJ Garrison 1997 Molecular dynamics model for laser ablation and desorption of organic solids J Phys Chem B 101 2028 2037 10.1021/jp9634013 1:CAS:528:DyaK2sXht1yis78%3D
25. LV Zhigilei BJ Garrison 2000 Microscopic mechanism of laser ablation of organic solids in the thermal stress confinement irradiation regime J Appl Phys 88 1 18 10.1063/1.373816
26. LV Zhigilei 2003 Dynamics of the plume formation and parameters of the ejected clusters in short-pulse ablation Appl Phys A 76 339 350 10.1007/s00339-002-1818-5 1:CAS:528:DC%2BD38Xos1WhtLw%3D
27. LV Zhigilei E Leveugle BJ Garrison YG Yingling MI Zeifman 2003 Computer simulations of laser ablation of molecular substrates Chem Rev 103 321 348 10.1021/cr010459r 1:CAS:528:DC%2BD3sXjt1yruw%3D%3D
28. E Leveugle LV Zhigilei 2007 Molecular dynamics simulation study of the ejection and transport of polymer molecules in matrix-assisted pulsed laser evaporation J Appl Phys 102 074914 10.1063/1.2783898
29. L Balazs R Gijbels A Vertes 1991 Expansion of laser-generated plumes near the plasma ignition threshold Anal Chem 63 314 320 10.1021/ac00004a004 1:CAS:528:DyaK3MXlsVSjtA%3D%3D
30. A Bencsura V Navale M Sadeghi A Vertes 1997 Matrix-guest energy transfer in matrix-assisted laser desorption Rapid Commun Mass Spectrom 11 679 682 10.1002/(SICI)1097-0231(199704)11:6<679::AID-RCM840>3.0.CO;2-Z 1:CAS:528:DyaK2sXivFWhs7k%3D
31. S Kristyan A Bencsura A Vertes 2002 Modeling the cluster formation during infrared and ultraviolet MALDI o foligonucleotides in succinic acid matrix with molecular mechanics Theor Chem Acc 107 319 325 10.1007/s00214-002-0342-1 1:CAS:528:DC%2BD38XlvVCktL8%3D
32. X Wu M Sadeghi A Vertes 1998 Molecular dynamics of matrix-assisted laser desorption of leucine enkephalin guest molecules from nicotinic acid host crystal J Phys Chem B 102 4770 4778 10.1021/jp9806361 1:CAS:528: DyaK1cXjt1Wksb4%3D
33. R Knochenmuss LV Zhigilei 2005 A molecular dynamics model of UV-MALDI including ionization processes J Phys Chem B 109 22947 229957 10.1021/jp052945e 1:CAS:528:DC%2BD2MXhtVeisrzN
34. R Knochenmuss LV Zhigilei 2010 Molecular dynamics simulations of MALDI: laser fluence and pulse width dependence of plume characteristics and consequences for matrix and analyte ionization J Mass Spectrom 45 333 346 1:CAS:528:DC%2BC3cXkslSit7g%3D
35. SF Macha TD McCarley PA Limbach 1999 Influence of ionization energy on charge-transfer ionization in matrix-assisted laser desorption/ionization mass spectrometry Anal Chim Acta 397 235 245 10.1016/S0003-2670(99)00408-0 1:CAS:528:DyaK1MXmt1Cgu7o%3D
36. TD McCarley RL McCarley PA Limbach 1998 Electron-transfer ionization in matrix-assisted laser desorption/ionization mass spectrometry Anal Chem 70 4376 4379 10.1021/ac980527i 1:CAS:528:DyaK1cXlslart70%3D
37. A Streletskii IN Ioffe SG Kotsiris MP Barrow T Drewello SH Strauss OG Boltalina 2005 In-plume thermodynamics of the MALDI generation of fullerene anions J Phys Chem A 109 714 719 10.1021/jp046243l 1:CAS:528: DC%2BD2MXht1alsA%3D%3D
38. AJ Hoteling WF Nichols DJ Giesen JR Lenhard R Knochenmuss 2006 Electron transfer reactions in LDI and MALDI: factors influencing matrix and analyte ion intensities Eur J Mass Spectrom 12 345 358 10.1255/ejms.820 1:CAS:528: DC%2BD2sXktVOjtb4%3D
39. P Langevin 1903 Sur la loi de recombination des ions Ann Chim Phys 28 433 530 1:CAS:528:DyaD28Xms1M%3D
40. J Jortner 1997 Spiers memorial lecture on dynamics. From isolated molecules to biomolecules Faraday Discuss 108 1 22 10.1039/a801832d 1:CAS:528:DyaK1cXislOiu74%3D
41. RA Marcus 1997 Electron transfer reactions in chemistry. Theory and experiment Pure Appl Chem 69 13 29 10.1351/pac199769010013 1:CAS:528: DyaK2sXhslGgu74%3D
42. RA Marcus 1956 Marcus outer sphere electron transfer J Chem Phys 24 966 978 10.1063/1.1742723 1:CAS:528:DyaG28XmtlWksw%3D%3D
43. CC Moser JM Keske K Warncke RS Farid PL Dutton 1992 Nature of biological electron transfer Nature 355 796 802 10.1038/355796a0 1:CAS:528: DyaK38XhsVKhu78%3D
44. HB Gray JR Winkler 2005 Long-range electron transfer Proc Nat Acad Sci U S A 102 3534 3539 10.1073/pnas.0408029102 1:CAS:528:DC%2BD2MXisVOgsrg%3D
45. CC Moser JL Anderson PL Dutton 2010 Guidelines for tunneling in enzymes Biochim Biophys Acta 1797 1573 1586 10.1016/j.bbabio.2010.04.441 1:CAS:528:DC%2BC3cXptVWhtr8%3D
46. R Knochenmuss 1986 Theory of inelastic electron tunneling intensities which includes a non-constant barrier potential Phys Rev B 33 7998 10.1103/PhysRevB.33.7998
47. HB Gray JR Winkler 2009 Electron flow through proteins Chem Phys Lett 483 1 9 10.1016/j.cplett.2009.10.051 1:CAS:528:DC%2BD1MXhsVaisb%2FI
48. NA Schultz MC Scharber CJ Brabec NS Saricifitci 2001 Low-temperature recombination kinetics of photoexcited persistent charge carriers in conjugated polymer/fullerene composite films Phys Rev B 64 245210 245217 10.1103/PhysRevB.64.245210
49. A Rohlfing C Menzel LM Kukreja F Hillenkamp K Dreisewerd 2003 Photoacoustic analysis of MALDI processes with pulsed infrared lasers J Phys Chem B 107 12275 12286 10.1021/jp035554d 1:CAS:528:DC%2BD3sXnvFWktL8%3D
50. R Knochenmuss A Vertes 2000 Time-delayed 2-pulse studies of MALDI matrix ionization mechanisms J Phys Chem B 104 5406 5410 10.1021/jp000494m 1:CAS:528:DC%2BD3cXjt1elt7k%3D
51. E Moskovets A Vertes 2002 Fast dynamics of ionization in UV MALDI of biomolecules J Phys Chem B 106 3301 3306 10.1021/jp013027t 1:CAS:528: DC%2BD38XhsF2ltrw%3D