化学计量学

To combine chemometrics with differential pulse voltammetry anticipatively provide a new way for the study of fingerprint,which is realizable,easy to operate and quick.

预期，将化学计量学与微分脉冲伏安技术结合，可为中药指纹图谱的研究提供新的方法，该方法具有切实可行、操作简便、响应时间短等优点。

After mainenervations being drawn out and being dried for 4 hours at 60℃,1156 samples of tobacco leaves from different tobacco producing-area were made into powder (≤0.13 mm). Reducing sugar, total sugar, nicotine, nitrogen, potassium and chlorine of more than 1000 samples from different tobacco producing-area were determined with classical chemical or instrumental methods. By scanning these samples with Fourier transform Near Infrared spectrometer (MARIXT-I produced by Bucker) we obtained their spectrograms, pretreated the spectrograms with a chemometrics software (OPUS 5.5) to debase the noises influence on spectrum information, and built a chemometrics model by means of Partial Least2Squares. The chemometric model was optimized some times and validated with some other samples.

选取全国不同烟草生产地区的1156余烟叶样品，采用相同的预处理条件(去处主脉，60℃烘干4小时)，处理成40目待测粉末样品，采用行业经典的化学分析方法或准确可靠仪器方法测定其常规成分含量，在条件一致(20℃～24℃，环境湿度≤40 RH%)的实验室环境中，使用市场上主流的傅立叶变换红外光谱仪(德国BRUKER公司生产的MARIXT-I)上进行图谱扫描，采用OPUS5.5化学计量学软件，对光谱进行适当的预处理，减弱以至于消除各种噪声对光谱信息的影响，用偏最小二乘回归法建立常规成分预测模型，并进行了反复优化和未知样品模型外验证。

Work in this paper focuses on the data mining from chromatographic retention index data. A retention index database that contains about 50000 records of retention index is firstly established. Projection pursuit technique is then utilized to do data mining upon the data in order to find out some valuable information about the relationship between the retention indices and structural descriptors. A novel algorithm for projection pursuit is developed in this work. Samples of alkane, alkene and cycloalkane are investigated.

中文题名化学数据挖掘新算法和定量构性关系基础研究副题名外文题名 New methodology in chemical data mining and foundational research on QSPR 论文作者杜一平导师梁逸曾学科专业分析化学研究领域\研究方向化学计量学学位级别博士学位授予单位湖南大学学位授予日期2002 论文页码总数115页关键词定量构性关系化学计量学数据挖掘馆藏号BSLW /2003 /O6 /2 化学数据挖掘正逐渐引起化学家们的关注。

Researches on new chemometric algorithms, knowledge discovery in database and software development of the system are presented in this thesis.

本论文的工作主要涉及化学计量学算法研究、数据库中的知识发现和智能解析系统的软件开发三个方面的内容。

And the application of chemometrics in complicated biochemical system (probe-DNA-small molecular) can solve some problems and obtain the equilibrium concentration and pure spectra of each component.

最后还展望了小分了与DNA作用研究的发展趋势，将开发新的探针、各种仪器方法的联用及化学计量学方法的引入作为本研究的重点。

And the application of chemometrics in complicated biochemical system can solve some problems and obtain the equilibrium concentration and pure spectra of each component. This thesis is divided into five parts: Part I In part one, firstly, the structures, functions and natures of proteins were introduced briefly.

本论文尝试将化学计量学方法多元曲线分辨-交替最小二乘法用于解析实验得到的光谱数据，讨论了方法的原理和实际应用，并探讨了化学计量学在复杂的生物化学体系中实现同时解析多组分平衡浓度和纯光谱的可行性。

Based on the invariability of the sought for chemical subspace to the linear transformation, a novel approach, called chemical subspace invariant to linear transformation method, is developed for estimation of chemical rank of two way data matrices.

提出了一个新的化学计量学方法，即线性变换下稳定的化学子空间法，用于二维数据的化学秩估计。

The method of modeling and parametric estimation is an efficient technique for obtaining chemical information on material systems.It is one of the branches of the new frontier science—chemometrics.

模型建立和参数估计方法是获得物质系统化学信息的一种有效技术；是兴新的边缘学科——化学计量学研究的一个重要部分。

Chemometrics is a new and developing intercrossing subject that applies mathematics and computer science to chemistry, and it is one of the forward research directions in analysis chemistry.

化学计量学是将数学和计算机科学应用于化学的一门新兴的交叉学科，也是分析化学的前沿研究方向之一。

The development of micro optics electronics mechanics system creates condition for microminiaturization and integration of spectrometer, the development of computer、artificial intelligence、chemometrics offers opportunity for intelligence of spectrometer.

以微机械、微电子和微光学为基础的微光机电系统为光谱仪的微型化、集成化创造了条件，而计算机、人工智能和化学计量学的发展则为光谱仪的智能化提供了契机。

On the other hand, the more important thing is because the urban housing is a kind of heterogeneity products.

另一方面，更重要的是由于城市住房是一种异质性产品。

Climate histogram is the fall that collects place measure calm value, cent serves as cross axle for a few equal interval, the area that the frequency that the value appears according to place is accumulated and becomes will be determined inside each interval, discharge the graph that rise with post, also be called histogram.

气候直方图是将所收集的降水量测定值，分为几个相等的区间作为横轴，并将各区间内所测定值依所出现的次数累积而成的面积，用柱子排起来的图形，也叫做柱状图。