@article {JING2020120378,
	title = {Sorbent and solvent co-enhanced direct analysis in real time-mass spectrometry for high-throughput determination of trace pollutants in water},
	journal = {Talanta},
	volume = {208},
	year = {2020},
	pages = {120378},
	abstract = {<p>A sorbent and solvent co-enhanced direct analysis in real-time mass spectrometry (SSE-DART-MS) method was developed for high-throughput determination of trace pollutants in water. The use of sorbent for preconcentration and solvents for assisting desorption and ionization synergistically enhanced the signals from the trace pollutants detected by DART-MS. Phthalic acid esters (PAEs) were used as model analytes to validate the SSE-DART-MS method. Graphitic carbon nitride (g\&ndash;C3N4)\&ndash;based materials with two morphologies and six organic solvents were used to systematically evaluate the enhancement effect by the sorbent and solvent. A better analytical performance was achieved with the two-dimensional (2D) g-C3N4, compared to three-dimensional (3D) g-C3N4/C, indicating that the morphologies of sorbents played a key role in SSE-DART-MS analysis. The MS signals of all the analytes were increased by 10\&ndash;100 times for the two materials in the presence of the selected solvents. With the SSE-DART-MS method, concentration limits of detection for water samples in the range 0.07\&ndash;0.94 ng L\&minus;1, and recovery in the range 82.8\&ndash;119\% using g-C3N4, were obtained for the PAEs. This work not only provides a reliable method for the coupling of solid phase extraction technique with DART-MS, but also presents valuable information for conducting other DART-MS analyses.</p>},
	keywords = {desorption, direct analysis in real time mass spectrometry, Graphitic carbon nitride, IONIZATION, Phthalic acid esters, Solid phase extraction},
	issn = {0039-9140},
	doi = {https://doi.org/10.1016/j.talanta.2019.120378},
	url = {http://www.sciencedirect.com/science/article/pii/S0039914019310112},
	author = {Wenqiang Jing and Yanying Zhou and Jiaqin Wang and Yuanfeng Zhu and Youqi Lv and Wentao Bi and Chen, David D. Y.}
}
@article {2103,
	title = {Current approaches for global post-translational modification discovery and mass spectrometric analysis},
	journal = {Analytica Chimica Acta},
	volume = {627},
	number = {1},
	year = {2008},
	note = {ISI Document Delivery No.: 358IYTimes Cited: 13Cited Reference Count: 77Hoffman, Michael D. Sniatynski, Matthew J. Kast, JuergenSp. Iss. SI},
	month = {Oct},
	pages = {50-61},
	type = {Review},
	abstract = {More and more attention is being focused on the analysis of post-translational modifications (PTMs) on proteins as researchers are continually learning how essential they are for proper cellular function. As there are hundreds of different types of known PTMs, traditional methods of modification analysis are incapable of comprehensively monitoring for post-translational modifications, a task which is a necessity for truly understanding a cell{\textquoteright}s biology. This review highlights recent developments in novel multiplexed methods of PTM analysis including: fluorescent stain and immuno-based methods, hardware-based mass spectrometric methods and computational-based mass spectrometric methods. Many of these techniques show great promise and will likely be a valuable resource for the biological community. (C) 2008 Elsevier B.V. All rights reserved.},
	keywords = {computational, glycosylation, IDENTIFICATION, IONIZATION, marker ion, MASS SPECTROMETRY, MODIFIED PEPTIDES, neutral loss, post-translational modifications, protein array, PROTEIN-PHOSPHORYLATION, PROTEOMIC ANALYSIS, S-NITROSYLATION, SEQUENCES, SIGNALING NETWORKS, SPECTRA},
	isbn = {0003-2670},
	url = {<Go to ISI>://000259911600005},
	author = {Hoffman, M. D. and Sniatynski, M. J. and Kast, J.}
}
@article {2184,
	title = {A dopant introduction device for atmospheric pressure photoionization with liquid chromatography/mass spectrometry},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {22},
	number = {22},
	year = {2008},
	note = {ISI Document Delivery No.: 376QHTimes Cited: 2Cited Reference Count: 16McCulloch, Ross D. Robb, Damon B. Blades, Michael W.},
	month = {Nov},
	pages = {3549-3554},
	type = {Article},
	abstract = {This technical note describes in detail the fabrication, operation and characterization of a pneumatically driven dopant introduction device, with a solvent reservoir capacity of 300 m L. Dopant flow rates and stability for this device are governed by the simple regulation of gas pressure rather than the progression of a stepper motor and syringe diameter, as is the case for typical infusion pumps. The device has the potential to provide days or even weeks of continuous, uninterrupted dopant flow at rates commonly adopted for atmospheric pressure photoionization (APPI) experiments without the need to replenish the dopant supply. Although not a refined instrumental design, this device was developed as an alternative cost-effective means of introducing stable dopant flow to an APPI source. The device was designed such that all components would be commercially available and easily procurable from common scientific part vendors. Figures and suggested part numbers are provided to allow those interested to fabricate similar devices to suit their individual experimental needs. Device characterization was performed while monitoring such factors as flow rate calibration, overall flow stability and reproducibility. In addition, a standard mixture of three polycyclic aromatic hydrocarbons was employed as a model sample for a typical reversed-phase liquid chromatography/ atmospheric pressure photoionization mass spectrometry (LC/APPI-MS) application in order to demonstrate device performance. Copyright (c) 2008 John Wiley \& Sons, Ltd.},
	keywords = {DA-APPI, IONIZATION, LC/MS, MASS-SPECTROMETRY, NONPOLAR COMPOUNDS},
	isbn = {0951-4198},
	url = {<Go to ISI>://000261197600011},
	author = {McCulloch, R. D. and Robb, D. B. and Blades, M. W.}
}
@article {2175,
	title = {Gas-phase proton-transfer pathways in protonated histidylglycine},
	journal = {Rapid Communications in Mass Spectrometry},
	volume = {22},
	number = {18},
	year = {2008},
	note = {ISI Document Delivery No.: 355WATimes Cited: 2Cited Reference Count: 23MacDonald, Brandon I. Thachuk, Mark},
	month = {Sep},
	pages = {2946-2954},
	type = {Article},
	abstract = {Pathways for proton transfer in the histidylglycine cation are examined in the gas-phase environment with the goal of understanding the mechanism by which protons may become mobile in proteins with basic amino acid residues. An extensive search of the potential energy surface is performed using density functional theory (DFT) methods. After corrections for zero-point energy are included, it is found that all the lowest energy barriers for proton transfer between the N-terminus and the imidazole ring have heights of only a few kcal/mol, while those between the imidazole ring and the backbone amide oxygen have heights of approximately 15 kcal/mol when the proton is moving from the ring to the backbone and only a few kcal/mol when moving from the backbone to the imidazole ring. In mass spectrometric techniques employing collision-induced dissociation to dissociate protein complex ions or to fragment peptides, these barriers can be overcome, and the protons mobilized. Copyright (C) 2008 John Wiley \& Sons, Ltd.},
	keywords = {COLLISION-INDUCED DISSOCIATION, fragmentation, IONIZATION, MASS-SPECTROMETRY, mobility, MODEL, ORIGIN, PEPTIDE IONS},
	isbn = {0951-4198},
	url = {<Go to ISI>://000259738700023},
	author = {MacDonald, B. I. and Thachuk, M.}
}
@article {1549,
	title = {Geometry, solvent, and polar effects on the relationship between calculated core-electron binding energy shifts (Delta CEBE) and Hammett substituent (sigma) constants},
	journal = {Journal of Molecular Structure-Theochem},
	volume = {758},
	number = {1},
	year = {2006},
	note = {ISI Document Delivery No.: 011GHTimes Cited: 7Cited Reference Count: 27},
	month = {Jan},
	pages = {61-69},
	type = {Article},
	abstract = {According to Lindberg et al. there exists an equation Delta CEBE=kappa sigma for substituted benzene derivatives. Core-electron binding energy shift (Delta CEBE) is the difference between the CEBE of a specific carbon in monosubstituted benzene derivatives (C6H5-Z) and in benzene (C6H5-H); K is related to a reaction constant and or is the experimental Hammett substituent constant. The object of the present work is to investigate geometry, solvent, and polar effects on Lindberg{\textquoteright}s equation using theoretically calculated ACEBE. The CEBEs were calculated using DFT within the scheme Delta E-KS (PW86x-PW91c/TZP + C-rel). The geometry has only little effect on the CEBE values. A regression relation between ACEBE and 0, takes the form Delta CEBE = kappa sigma-C with K congruent to 1.17 and C congruent to 0.17. We estimated 69 sigma constants in water that have not been presented in the literature. Theoretical resonance (sigma(R)) and inductive (sigma(I)) effects were calculated using Taft equations. ACEBE (R) and ACEBE (1) effects on ACEBE were also calculated using Taft-like equations. The quality of the correlation to the resonance is better than that to the inductive effect, in water. The regression quality in aqueous organic solvent is poorer than in water in both Lindberg and Taft equations. The solvent effect is greater on the resonance than on the inductive effect. (c) 2006 Elsevier B.V. All rights reserved.},
	keywords = {25-DEGREES-C, ACCURATE, BENZENE-DERIVATIVES, benzenes, BENZOIC-ACIDS, CEBE shift, COMPILATION, DENSITY-FUNCTIONAL CALCULATION, DFF, Hammett sigma, IONIZATION, ISOLATED MOLECULES, LEAST-SQUARES, LFER, STRUCTURE-REACTIVITY PARAMETERS},
	isbn = {0166-1280},
	url = {<Go to ISI>://000235255700009},
	author = {Segala, M. and Takahata, Y. and Chong, D. P.}
}
@article {1580,
	title = {Ion pair dissociation: Spectroscopy and dynamics},
	journal = {Annual Review of Physical Chemistry},
	volume = {57},
	year = {2006},
	note = {ISI Document Delivery No.: 044JOTimes Cited: 26Cited Reference Count: 82Suits, Arthur G. Hepburn, John W.},
	pages = {431-465},
	type = {Review},
	abstract = {Ion pair dissociation processes may be studied Using coherent vacuum Ultraviolet laser sources in a manner entirely analogous to photoelectron spectroscopy, albeit with the anion playing the role of a heavy electron. If the excitation energy is above the dissociation energy and the kinetic energy of the fragment is measured Using ion imaging. this approach is termed ion pair imaging spectroscopy (IPIS) and is related to conventional photoelectron spectroscopy. If the excitation energy is just below the dissociation energy and pulsed-field dissociation is employed, this approach is analogous to mass analyzed threshold ionization (MATI) spectroscopy and is termed threshold ion pair production spectroscopy (TIPPS). These approaches provide a novel means of investigating ion thermochemistry and spectroscopy and superexcited state decay dynamics at high resolution.},
	keywords = {cation, ENERGY, HIGH-RESOLUTION, ion imaging, IONIZATION, METHYL, MOLECULAR-OXYGEN, NEGATIVE-IONS, PHOTODISSOCIATION DYNAMICS, PHOTOELECTRON-SPECTROSCOPY, PHOTOIONIZATION, superexcited states, TIPPS, VACUUM-ULTRAVIOLET, velocity map imaging, VUV, ZEKE},
	isbn = {0066-426X},
	url = {<Go to ISI>://000237668700015},
	author = {Suits, A. G. and Hepburn, J. W.}
}
@article {904,
	title = {"Spectrum-only" assignment of core-penetrating and core-nonpenetrating Rydberg states of calcium monofluoride},
	journal = {Canadian Journal of Chemistry-Revue Canadienne De Chimie},
	volume = {82},
	number = {6},
	year = {2004},
	note = {ISI Document Delivery No.: 861XATimes Cited: 3Cited Reference Count: 38},
	month = {Jun},
	pages = {791-803},
	type = {Article},
	abstract = {Rydberg states of calcium monofluoride in the n* = 17-20 region have been observed by ionization-detected optical-optical double-resonance spectroscopy via the D(2)Sigma(+) v = 1 intermediate state. All members of the six core-penetrating Rydberg series in the n* = 17-20 region and several components of the 17f and 17g core-nonpenetrating Rydberg states have been assigned. While the assignment of core-penetrating Rydberg states is straightforward without use of an effective Hamiltonian model, "spectrum-only" assignment of core-nonpenetrating states is complicated because strong l-uncoupling causes the core-nonpenetrating states to evolve rapidly from Hund{\textquoteright}s case (b) to Hund{\textquoteright}s case (d) coupling. We describe "spectrum-only" assignment procedures, developed in the spirit of Gerhard Herzberg, that can be used to assign optical-optical double-resonance spectra of core-penetrating and core-nonpenetrating Rydberg states using only information contained in the spectrum rather than predictions derived from an effective Hamiltonian model. The ambiguities that arise in the assignment of each class of states are discussed in detail.},
	keywords = {ANGULAR-MOMENTUM STATES, AUTOIONIZATION, CaF, DECAY DYNAMICS, electric quadrupole moment, EXCITED-STATES, HIGHER, IONIZATION, laser spectroscopy, MAGNETIC-FIELD, NO, QUANTUM-DEFECT THEORY, Rydberg states, TRIPLE-RESONANCE SPECTROSCOPY},
	isbn = {0008-4042},
	url = {<Go to ISI>://000224450700014},
	author = {Kay, J. J. and Byun, D. S. and Clevenger, J. O. and Jiang, X. and Petrovi, V. S. and Seiler, R. and Barchi, J. R. and Merer, A. J. and Field, R. W.}
}
@article {723,
	title = {Resonance enhanced multiphoton dissociation of polycyclic aromatic hydrocarbons cations in an RF ion trap},
	journal = {Chemical Physics Letters},
	volume = {373},
	number = {3-4},
	year = {2003},
	note = {ISI Document Delivery No.: 681BGTimes Cited: 7Cited Reference Count: 35},
	month = {May},
	pages = {292-298},
	type = {Article},
	abstract = {We present a novel method for recording the absorption spectra of cations of non-volatile molecules using resonance enhanced multiphoton dissociation of trapped ions. Ions are produced through a 2-1aser desorption/ionization process in an RF ion trap mass-spectrometer. A third tunable visible laser induces fragmentation of the trapped ions with a yield dependent on the absorption cross-sections of the ions. Using this method we have recorded the visible absorption spectrum of two PAH isomers, phenanthrene and anthracene. (C) 2003 Elsevier Science B.V. All rights reserved.},
	keywords = {ENERGETICS, fragmentation, GAS-PHASE, IONIZATION, IR EMISSION, MASS-SPECTROMETRY, PAHs, PHOTODISSOCIATION, RADICAL CATIONS, SPECTROSCOPY},
	isbn = {0009-2614},
	url = {<Go to ISI>://000183016300010},
	author = {Rolland, D. and Specht, A. A. and Blades, M. W. and Hepburn, J. W.}
}
@article {635,
	title = {Threshold ion-pair production spectroscopy of HCl/DCl: Born-Oppenheimer breakdown in HCl and HCl+ and dynamics of photoion-pair formation},
	journal = {Journal of Chemical Physics},
	volume = {119},
	number = {17},
	year = {2003},
	note = {ISI Document Delivery No.: 733FHTimes Cited: 16Cited Reference Count: 31},
	month = {Nov},
	pages = {8938-8945},
	type = {Article},
	abstract = {Threshold ion-pair production spectroscopy (TIPPS) has been applied to two isotopomers, HCl and DCl. From the high-resolution TIPP spectra the ion-pair thresholds of the two molecules have been precisely measured. Combined with the known ionization energy of H(D) and the electron affinity of Cl, the difference between their bond dissociation energies is calculated, and therefore an experimental determination of the effect of Born-Oppenheimer breakdown on the dissociation limit of the ground state potential curve has been obtained. The difference in D-e for the two isotopomers was found to be: D-e(H-Cl)-D-e(D-Cl)=3.2+/-1.0 cm(-1). The bond energy for HCl was in agreement with our previous determination, D-0(H-Cl)=35748.2+/-0.8 cm(-1). These results are compared to a recent study of Born-Oppenheimer breakdown in HCl by Coxon and Hajigeorgiou, where high resolution spectroscopic data was used to fit Born-Oppenheimer breakdown correction terms for the intramolecular potential function. The present study also measured the high resolution spectra for photoion-pair production for HCl and DCl in the threshold region for ion-pair production (similar to86 nm). Although there is qualitative agreement between the current results and previous experimental and theoretical work, there are some important differences. The possible mechanism for ion-pair formation in HCl and DCl is discussed in light of these high resolution results. (C) 2003 American Institute of Physics.},
	keywords = {BAND SYSTEM, DCL, DEPENDENCE, DF, DISSOCIATION-ENERGY, HF, IONIZATION, MOLECULE, STATES, TIPPS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000185988900021},
	author = {Hu, Q. J. and Melville, T. C. and Hepburn, J. W.}
}
@inbook {423,
	title = {Pre-steady-state kinetics of enzymatic reactions studied by electrospray mass spectrometry with on-line rapid-mixing techniques},
	booktitle = {Enzyme Kinetics and Mechanism, Pt F: Detection and Characterization of Enzyme Reaction Intermediates},
	series = {Methods in Enzymology},
	volume = {354},
	year = {2002},
	note = {ISI Document Delivery No.: BV53FTimes Cited: 8Cited Reference Count: 42Review525 B STREET, SUITE 1900, SAN DIEGO, CA 92101-4495 USA},
	pages = {50-64},
	publisher = {Academic Press Inc},
	organization = {Academic Press Inc},
	address = {San Diego},
	keywords = {ACID, BETA-LACTAMASE, CATALYSIS, COMPLEXES, INTERMEDIATE, ION, IONIZATION, MECHANISM, REAL-TIME},
	isbn = {0076-6879},
	url = {<Go to ISI>://000179267700003},
	author = {Konermann, L. and Douglas, D. J.}
}
@article {4924,
	title = {Collision-induced dissociation of ions within the orifice-skimmer region of an electrospray mass spectrometer},
	journal = {Analytical Chemistry},
	volume = {72},
	number = {4},
	year = {2000},
	note = {ISI Document Delivery No.: 285HETimes Cited: 38Cited Reference Count: 33},
	month = {Feb},
	pages = {791-799},
	type = {Article},
	abstract = {An equation was derived to describe the variation of the gas number density within the region between the orifice and the skimmer of an electrospray ionization mass spectrometer. The equation was used to develop a semiquantitative model to predict the value of orifice voltages that lead to ion fragmentation within this region. This model made it possible to predict the types of solvent adducts observed for analytes at various orifice voltages. In addition, it is shown that a small number of high-energy collisions is equally effective for collision-induced dissociation as compared to a large number of low-energy collisions. Finally, this model is tested with different background electrolyte solutions and a different electrospray mass spectrometer. It is demonstrated that controlled fragmentation studies can be performed on single-quadrupole mass spectrometers, and the proposed model gives a reasonable description of the fragmentation process in both spectrometers.},
	keywords = {capillary electrophoresis, CYTOCHROME-C, DYNAMICS, IDENTIFICATION, INTERFACE, IONIZATION, LIQUID-CHROMATOGRAPHY, PROTEINS, SENSITIVITY, SEPARATION},
	isbn = {0003-2700},
	url = {<Go to ISI>://000085383000019},
	author = {Schneider, B. B. and Chen, D. D. Y.}
}
@article {4753,
	title = {An interface with a linear quadrupole ion guide for an electrospray-ion trap mass spectrometer system},
	journal = {Analytical Chemistry},
	volume = {72},
	number = {22},
	year = {2000},
	note = {ISI Document Delivery No.: 374LNTimes Cited: 30Cited Reference Count: 41},
	month = {Nov},
	pages = {5647-5654},
	type = {Article},
	abstract = {A new ion sampling interface for an electrospray ionization 3D ion trap mass spectrometer system is described. The interface uses linear rf quadrupoles as ion guides and ion traps to enhance the performance of the 3D trap. Trapping ions in the linear quadrupoles is demonstrated to improve the duty cycle of the system. Dipolar excitation of ions trapped in a linear quadrupole is used to eject unwanted ions, A resolution of ejection of up to 254 is demonstrated for protonated reserpine ions (m/z 609.3), A composite waveform with a notch in frequency space is used to eject a wide range of matrix ions and to isolate trace analyte ions in a linear quadrupole before ions are injected into the 3D trap. This is useful to overcome space charge problems in the 3D trap caused by excess matrix ions. For trace reserpine in a 500-fold molar excess of poly(propylene glycol) (PPG), it is demonstrated that the resolution and sensitivity of the 3D trap can be increased dramatically with ejection of the excess PPG matrix ions. In comparison to ejection of matrix ions in the 3D trap with a similar broad-band waveform, a ii-fold increase in sensitivity with a 7 times shorter acquisition time was achieved.},
	keywords = {accumulation, ACCURACY, DIGESTS, DISSOCIATION, FILTERED NOISE FIELD, INJECTION, IONIZATION, PEPTIDES, PROTEINS, storage},
	isbn = {0003-2700},
	url = {<Go to ISI>://000165346800018},
	author = {Cha, B. C. and Blades, M. W. and Douglas, D. J.}
}
@article {4644,
	title = {Optimum phase angle for laser desorption ion trap mass spectrometry is dependent on the number of ions produced},
	journal = {International Journal of Mass Spectrometry},
	volume = {191},
	year = {1999},
	note = {ISI Document Delivery No.: 229EETimes Cited: 2Cited Reference Count: 22},
	month = {Aug},
	pages = {69-80},
	type = {Article},
	abstract = {Fur laser desorption sampling within a quadrupole ion trap, the phase and amplitude of the rf potential used to trap the ions, as well as the helium bath gas pressure, are important factors governing sensitivity. This article is concerned with investigating the dependence of trapping efficiency on the phase angle at the time that the laser fires. New data have been acquired demonstrating how the distribution of phase values that yield successful trapping, as well as the optimum phase for trapping, vary with the number of ions produced during the laser desorption event. It will also be shown that the position on the probe where the ions are created is a further factor in determining the optimum phase for trapping. Additional evidence taken from the laser desorption mass spectrometry literature will be used to propose a model for the dependence of the signal intensity versus phase relationship on the number of ions produced. It will be argued that trends in the data observed here are due to the effects of Debye shielding that accompany the desorption of substantial quantities of positive and negative ions. The dependency of the optimum phase angle on the position on the probe where the ions originate is not well understood at this time. Last, it will be shown how the pressure of helium within the trap does not influence the optimum phase value for trapping, but the effects of the bath gas pressure on trapping efficiency and fragmentation are interesting and will be discussed briefly. (Int J Mass Spectrom 190/191 (1999) 59-80) (C) 1999 Elsevier Science B.V.},
	keywords = {DISTRIBUTIONS, ION TRAP, IONIZATION, laser desorption, trapping efficiency},
	isbn = {1387-3806},
	url = {<Go to ISI>://000082179900010},
	author = {Robb, D. B. and Blades, M. W.}
}
@article {4417,
	title = {A semiclassical approach to intense-field above-threshold dissociation in the long wavelength limit. II. Conservation principles and coherence in surface hopping},
	journal = {Journal of Chemical Physics},
	volume = {109},
	number = {14},
	year = {1998},
	note = {ISI Document Delivery No.: 125BETimes Cited: 28Cited Reference Count: 24},
	month = {Oct},
	pages = {5747-5760},
	type = {Article},
	abstract = {This paper is a companion to our recently published semiclassical formalism for treating time-dependent Hamiltonians [J. Chem. Phys, 105, 4094 (1996)], which was applied to study the dissociation of diatomic ions in intense laser fields. Here two fundamental issues concerning this formalism are discussed in depth: conservation principles and coherence. For time-dependent Hamiltonians, the conservation principle to apply during a trajectory hop depends upon the physical origin of the electronic transition, with total energy conservation and nuclear momentum conservation representing the two limiting cases. It is shown that a]applying an inappropriate scheme leads to unphysical features in the kinetic energy of the dissociation products. A method is introduced that smoothly bridges the two limiting cases and applies the physically justified conservation scheme at all times. It is also shown that the semiclassical formalism can predict erroneous results if the electronic amplitudes for well-separated hops are added coherently. This is a fundamental problem with the formalism which leads to unphysical results if left unattended. Alternative schemes are introduced for dealing with this problem and their accuracies are assessed. Generalization of the well-known Landau-Zener formula to the time-dependent Hamiltonian case is derived, which allows one to significantly decrease the computational overhead involved with the numerical implementation of the semiclassical method. Finally, we show that in strong-field molecular dissociation a trajectory can {\textquoteright}{\textquoteright}surf" a moving avoided crossing. In this case the hopping probability is a sensitive function of the interference between two closely spaced avoided crossing regions. (C) 1998 American Institute of Physics.},
	keywords = {COULOMB EXPLOSION, DIATOMIC-MOLECULES, ENHANCED, H-2(+), IONIZATION, LASER FIELDS, MODEL, MOLECULAR-DYNAMICS, PHOTODISSOCIATION, QUANTUM DECOHERENCE, TRANSITIONS},
	isbn = {0021-9606},
	url = {<Go to ISI>://000076216900008},
	author = {Thachuk, M. and Ivanov, M. Y. and Wardlaw, D. M.}
}
@article {4006,
	title = {Dissociation of heme from myoglobin and cytochrome b(5): Comparison of behavior in solution and the gas phase},
	journal = {Biochemistry},
	volume = {36},
	number = {5},
	year = {1997},
	note = {ISI Document Delivery No.: WG072Times Cited: 79Cited Reference Count: 6144th ASMS Conference on Mass Spectrometry and Allied TopicsMAY 12-16, 1996PORTLAND, ORASMS},
	month = {Feb},
	pages = {1018-1025},
	type = {Proceedings Paper},
	abstract = {The relationship of the structure of a protein in solution to the structure of a gas-phase protein ion and the manner in which gas-phase protein ions bind small molecules noncovalently are topics of current debate. To address these issues, the stability of heme binding to wild-type and variant forms of apomyoglobin and apocytochrome bs has been studied in the gas phase by electrospray mass spectrometry (ES-MS) and compared with the stability of heme binding to the same proteins in solution. The voltage required to dissociate ions of the heme-protein complexes in the orifice-skimmer region of an electrospray mass spectrometer, a measure of the complex stability, is found to be correlated with the activation energy for dissociation of the complexes in solution across a series of proteins in which the number of hydrogen bonds between the heme propionate groups and surface residues is systematically reduced. However, variants in which the hydrogen bonds to the proximal histidine have been removed are destabilized in solution but stabilized in the gas-phase ions. These results suggest that on the millisecond time scale of the ES-MS experiment, the gas-phase protein ion may retain much of the structure of the protein in solution, at least for those residues surrounding the heme group. Furthermore, the ability of ES-MS to detect relatively subtle differences in protein-small molecule complex stability demonstrated in this work suggests that this technique may be a convenient, sensitive, and generally useful strategy for physical characterization of such complexes.},
	keywords = {ATMOSPHERIC-PRESSURE, CONFORMATION, ELECTROSPRAY MASS-SPECTROMETRY, FEATURES, IONIZATION, LARGE MOLECULES, NONCOVALENT INTERACTIONS, PROTEIN IONS, REORIENTATION, STABILITY},
	isbn = {0006-2960},
	url = {<Go to ISI>://A1997WG07200006},
	author = {Hunter, C. L. and Mauk, A. G. and Douglas, D. J.}
}
@article {3635,
	title = {Conformation of gas-phase myoglobin ions},
	journal = {Journal of the American Chemical Society},
	volume = {118},
	number = {18},
	year = {1996},
	note = {ISI Document Delivery No.: UK145Times Cited: 89Cited Reference Count: 33},
	month = {May},
	pages = {4488-4489},
	type = {Article},
	keywords = {CYTOCHROME-C, ELECTROSPRAY MASS-SPECTROMETRY, IONIZATION, PROTEINS},
	isbn = {0002-7863},
	url = {<Go to ISI>://A1996UK14500034},
	author = {Collings, B. A. and Douglas, D. J.}
}
@article {3313,
	title = {ANALYSIS OF VALENCE XPS OF (CH2-CHR)(N) (R=H, CH3, OH AND F), (CH2-CH2-NH)(N) AND (CH2-CH2-O)(N) POLYMERS BY THE SEMIEMPIRICAL HAM/3 MO METHOD USING THE N-MER (N=2, 3, 4, 5) MODEL},
	journal = {Journal of Physics and Chemistry of Solids},
	volume = {56},
	number = {8},
	year = {1995},
	note = {ISI Document Delivery No.: RF331Times Cited: 26Cited Reference Count: 50},
	month = {Aug},
	pages = {1131-1140},
	type = {Article},
	abstract = {The valence X-ray photoelectron spectra (XPS) of six representative polymers [CH2-CHR)(n) (R = H, CH3, OH, F), (CH2-CH2-NH)(n), and (CH2-CH2-O)(n)] were analysed by a semi empirical HAM/3 MO method using model molecules [H-(CH2-CHR)(n)-H, (R = H, CH3, OH, F), H2N-(CH2-CH2-NH)(n)-H, and HO-(CH2-CH2-O)(n)-H] with n = 2 to 5. The calculated AlK alpha photo electron spectra were obtained using Gaussian functions of an approximate linewidth (0.10I(k)); I-k = I{\textquoteright}(k) - WD, where I{\textquoteright}(k); is the vertical ionization potential (VIP) of each MO and WD is a shift to account for sample work function, polarization energy and other effects. To explain the broader linewidth for the inner valence spectra, we propose that the lifetime of the 2s hole states are shorter because the holes can be filled by 2p electrons in ultra-violet emission or radiationless transition. The theoretical spectra showed good agreement with the observed spectra of the polymers between 0-40 eV. The present results suggest that the spectra can be analysed by the calculations for model trimers.},
	keywords = {BAND, CLUSTER-EXPANSION, Electronic Structure, ELECTRONIC-STRUCTURE, ENERGY-LEVELS, ESCA, IONIZATION, photoelectron spectroscopy, POLYETHYLENE, POLYMERS, POLYOXYMETHYLENE, RAY PHOTOELECTRON-SPECTROSCOPY, SPECTRA, WAVEFUNCTION},
	isbn = {0022-3697},
	url = {<Go to ISI>://A1995RF33100017},
	author = {Endo, K. and Kaneda, Y. and Aida, M. and Chong, D. P.}
}
@article {7059,
	title = {THE PARTIAL CONTINUOUS SLOWING DOWN APPROXIMATION (PCSDA) IN THE SOLUTION OF THE SPENCER-FANO EQUATION},
	journal = {Chemical Physics Letters},
	volume = {176},
	number = {6},
	year = {1991},
	note = {ISI Document Delivery No.: EX468Times Cited: 1Cited Reference Count: 24},
	month = {Feb},
	pages = {575-580},
	type = {Article},
	abstract = {The Spencer-Fano equation (SFE) is often used to study the energy distribution of energetic electrons and their moderation in gases. Although accurate results can be obtained from a numerical solution of the SFE, the calculations are time-consuming and instead the continuous slowing down approximation (CSDA), applied to all the collision terms in the SFE, is often used as an alternate more efficient methodology. The work in the present paper considers a modification of the usual CSDA which involves the application of the CSDA to specific collision terms in the SFE rather than to all the terms. This new approximation scheme referred to as the partial continuous slowing down approximation (PCSDA) is applied to the degradation of electrons in N2. The new method is found to give better results than the conventional CSDA and provides a more efficient determination of the degradation spectrum than does the solution of the SFE.},
	keywords = {100 KEV ELECTRONS, ELECTRON DEGRADATION SPECTRA, EXCITATION, G-VALUES, INITIAL PRODUCTS, IONIZATION, MOLECULAR-HYDROGEN, RARE-GAS MODERATORS, SUBEXCITATION ELECTRONS, YIELDS},
	isbn = {0009-2614},
	url = {<Go to ISI>://A1991EX46800015},
	author = {Kowari, K. and Shizgal, B.}
}
