A micrometer head integrated microfluidic device for facile droplet size control and automatic measurement of a droplet size

A novel microfluidic droplet generator is proposed, which can control the droplet size through turning an integrated micrometer head with ease, and the size of the produced micro-droplet can be automatically and real-time monitored by an open-sourced software and off-the-shelf hardware.     

Various solution methods,accompanied by dynamic investigation,for the same problem as a means for enriching the mathematical toolbox

A geometrical task is presented with multiple solutions using different methods, in order to show the connection between various branches of mathematics and to highlight the importance of providing the students with an extensive ‘mathematical toolbox’. Investigation of the property that appears in the task was carried out using a computerized tool.     

在结构化学教学中增设量子化学计算实验课的探索

结构化学是化学专业本科生的主干核心课程,对培养高水平人才具有重要作用。立足于学生兴趣和课程特点,本文提出在结构化学教学中增设量子化学计算实验课。紧扣教学大纲重难点,设计制作了4个基础实验,阐述了内容及实施细节。该改革让学生以计算机为仪器、应用结构化学知识来解决和理解化学问题,提升了学习兴趣和教学效果。     

巧用智能手机测定抗贫血药物中铁的含量

铁离子和硫氰化钾反应生成稳定的血红色络合物硫氰化铁,用智能手机拍摄所得图像的颜色反映在图像的RGB值上。随着该溶液浓度的增大,溶液颜色逐渐加深,反映在拍摄的图像中颜色的RGB值也在变化,并且得出该溶液颜色的R值与溶液的浓度成线性关系。结果显示,用该实验方法测得的抗贫血药物中铁的含量与用紫外分光光度法测得同一药品中铁的含量相比误差为5%;并且该实验方法在中学的化学实验课中很容易实现,避免了学生用目视比色法测量抗贫血药物中铁的含量时因标准溶液的色阶选择不合适而导致实验的失败。     

软件技术在近红外光谱定量分析中的应用

为了更好地运用化学计量学方法提高近红外光谱定量分析的质量,全面研究了相关算法技术与软件工具的应用。根据近红外光谱定量分析的一般流程,依次探讨了光谱数据预处理、异常样本检测、样本集划分、波长选择、模型建立及其参数优化的常用算法,并给出了其中各种主流算法的基本步骤;然后介绍了OMNIC、OPUS、Origin、The Unscrambler X和MATLAB等软件工具的功能特点和主要用途,可为相关技术研究和分析检测工作提供参考。     

Einfluß der Sensor-Zeitkonstanten auf die Auswertbarkeit von Ta-Daten

All temperature sensors have a finitely time constant. The influence of the sensor time constant gt_s on the results of kinetic evaluation is demonstrated at four reaction types. The ignorance of the sensor indolence gives incorrect activation parameters. Therefore the determination of _s is necessary.For the estimation of parameters the nonlinear evaluation program TA-kin was used. With its help it is possible to find the real parameters, also when _s=32 s, if the real _s-value was entered.

     

Internal energy distribution of peptides in electrospray ionization : ESI and collision-induced dissociation spectra calculation

The internal energy of ions and the timescale play fundamental roles in mass spectrometry. The main objective of this study is to estimate and compare the internal energy distributions of different ions (different nature, degree of freedom 'DOF' and fragmentations) produced in an electrospray source (ESI) of a triple-quadrupole instrument (Quattro I Micromass). These measurements were performed using both the Survival Yield method (as proposed by De Pauw) and the MassKinetics software (kinetic model introduced by Vékey). The internal energy calibration is the preliminary step for ESI and collision-induced dissociation (CID) spectra calculation. meta-Methyl-benzylpyridinium ion and four protonated peptides (YGGFL, LDIFSDF, LDIFSDFR and RLDIFSDF) were produced using an electrospray source. These ions were used as thermometer probe compounds. Cone voltages (V(c)) were linearly correlated with the mean internal energy values () carried by desolvated ions. These mean internal energy values seem to be slightly dependent on the size of the studied ion. ESI mass spectra and CID spectra were then simulated using the MassKinetics software to propose an empirical equation for the mean internal energy () versus cone voltage (V(c)) for different source temperatures (T): < E(int) > = [405 x 10(-6) - 480 x 10(-9) (DOF)] V(c)T + E(therm)(T). In this equation, the E(therm)(T) parameter is the mean internal energy due to the source temperature at 0 V(c).     

Cuby: An integrative framework for computational chemistry

Cuby is a computational chemistry framework written in the Ruby programming language. It provides unified access to a wide range of computational methods by interfacing external software and it implements various protocols that operate on their results. Using structured input files, elementary calculations can be combined into complex workflows. For users, Cuby provides a unified and userfriendly way to automate their work, seamlessly integrating calculations carried out in different computational chemistry programs. For example, the QM/MM module allows combining methods across the interfaced programs and the builtin molecular dynamics engine makes it possible to run a simulation on the resulting potential. For programmers, it provides high‐level, object‐oriented environment that allows rapid development and testing of new methods and computational protocols. The Cuby framework is available for download at http://cuby4.molecular.cz . © 2016 Wiley Periodicals, Inc.