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D. Calligaris I. Norton D. R. Feldman J. L. Ide I. F. Dunn L. S. Eberlin R. G. Cooks F. A. Jolesz A. J. Golby S. Santagata N. Y. Agar 《Journal of mass spectrometry : JMS》2013,48(11):i-i
Despite significant advances in image‐guided therapy, surgeons are still too often left with uncertainty when deciding to remove tissue. This binary decision between removing and leaving tissue during surgery implies that the surgeon should be able to distinguish tumor from healthy tissue. In neurosurgery, current image‐guidance approaches such as magnetic resonance imaging (MRI) combined with neuronavigation offer a map as to where the tumor should be, but the only definitive method to characterize the tissue at stake is histopathology. Although extremely valuable information is derived from this gold standard approach, it is limited to very few samples during surgery and is not practically used for the delineation of tumor margins. The development and implementation of faster, comprehensive, and complementary approaches for tissue characterization are required to support surgical decision‐making – an incremental and iterative process with tumor removed in multiple and often minute biopsies. The development of atmospheric pressure ionization sources makes it possible to analyze tissue specimens with little to no sample preparation. Here, we highlight the value of desorption electrospray ionization as one of many available approaches for the analysis of surgical tissue. Twelve surgical samples resected from a patient during surgery were analyzed and diagnosed as glioblastoma tumor or necrotic tissue by standard histopathology, and mass spectrometry results were further correlated to histopathology for critical validation of the approach. The use of a robust statistical approach reiterated results from the qualitative detection of potential biomarkers of these tissue types. The correlation of the mass spectrometry and histopathology results to MRI brings significant insight into tumor presentation that could not only serve to guide tumor resection, but that is also worthy of more detailed studies on our understanding of tumor presentation on MRI. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
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Nonstationarity and related measures for time‐dependent hartree–fock and multiconfigurational models
Anatoliy V. Luzanov 《International journal of quantum chemistry》2013,113(23):2489-2505
Based on an earlier article (Eberly and Singh, Phys. Rev. D 1973 , 7, 359) and related works on short‐time evolution, this article proposes a many‐electron formulation for the nonstationarity degree which can be assigned to quantum system at each time point. The key measure introduced, , is a nonstationarity index that can be thought of as an inverse nominal lifetime at each instance of time. The index is directly computed from the time derivative of one‐electron density matrix and is a size‐consistent quantity. In this article, the approach is developed for the time‐dependent Hartree–Fock (TDHF), single‐excitation (TDCIS), and time‐dependent full configuration interaction (TDFCI) models. As a rule, nonstationarity effects are more pronounced in correlated electron systems, and a joint analysis of and the multiconfigurational character of wave functions apparently provide a deeper insight into dynamical molecular processes. The performed calculations on small molecules in laser fields show a preference for the TDCIS model when comparing TDCIS and TDHF with the “exact” TDFCI model. © 2013 Wiley Periodicals, Inc. 相似文献
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通过“燃煤污染与防治”“金属矿物的开发利用”等2个典型的元素化合物教学案例,探讨如何将元素化合物的学习置于一定挑战性的问题情境中,形成问题解决基本思路,从化学视角分析解决实际问题,促进学生化学学科核心素养的发展。 相似文献
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建立了一种机械力化学提取法和实时直接分析质谱(DART-MS)分析相结合的中草药多糖分析方法,同时测定了黄芪、银耳、百合、茯苓、鼓槌石斛、金钗石斛、铁皮石斛和党参8种中草药多糖。比较了机械力化学提取(MCE)法与传统方法的提取效果,并优化了MCE法的提取参数。通过体积排阻色谱分离中草药多糖,建立分子质量校准曲线,估算了多糖分子质量。利用DART-MS直接裂解多糖大分子,可瞬时获得m/z<350的碎片离子,不同的中草药多糖得到的特征性的质谱离子峰可用于多糖样品的有效区分。该方法具有简单、快速、高通量、无需预消化的特点,是直接从复杂多糖大分子中获取特征指纹图谱的有力工具。 相似文献
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In this brief review, an overview about recent efforts to simulate the spectroscopic signatures of chiral molecules is given with focus on real time propagation approaches to solve the time-dependent Schrödinger equation. In particular the simulation of electric circular dichroism spectra and vibrational Raman optical activity is discussed. In comparison to linear absorption spectra, where only the response of the electric dipole moment is necessary, the response of the magnetic dipole moment and electric quadrupole moment is more intricate. Issues such as gauge origin dependence, basis set dependence, non-local potentials and the dipole approximation are addressed. 相似文献
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The crystal structure of ScB3 is seeked by combining the developed particle swarm optimisation algorithm for crystal structure prediction with first-principles calculations. A new monoclinic phase with the C2/m symmetry is predicted successfully, which is energetically more superior to the early reported R-3m-, P21/m-, P63/mmc-, P-6m2-, Pnma-, and Pm-3m-type structures in the pressure range from 0 to 100?GPa. The obtained elastic constants and phonon dispersion curve reveal that the C2/m-ScB3 is mechanically and dynamically stable. The predicted large bulk module, high shear modulus, small Poisson’s ratio as well as the considerable hardness indicate that the C2/m-ScB3 has outstanding mechanical property. Meanwhile, the dependences of the bulk modulus and Young’s modulus of ScB3 on the crystal orientation are investigated theoretically. Through applying the strain–stress method, the ideal tensile and shear strengths along different crystal directions are also estimated, and the obtained results confirm that the shear mode dominates the failure mode in the C2/m-ScB3 structure and it is intrinsically a hard material. The electronic structure calculation and chemical bonding analysis illustrate that the strong covalent B-B and Sc-B bonds are responsible for its structural stability and high hardness. 相似文献
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In this work,the entropy functions of ideal quantum gases in a three-dimensional harmonic trap are analytically calculated using temperature as an explicit variable.Afterward,the applicability of the analytical formulas is validated by comparison with the numerical calculation.The results illustrate that the obtained functions could be applied for the whole temperature regime with a maximum relative deviation of less than 7.5%in the vicinity of the critical temperature Tcin the case of Bose gases.Meanwhile,for Fermi gases,although the analytical formula fits well at very low-and high-temperature regimes,it cannot be applied at temperature in the range[0.3-0.5]T_F,where T_F is the Fermi temperature.In addition,the consistency between our formulas and classical ones at significantly high temperatures is also discussed. 相似文献