Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新型化学计量策略
基本信息
- 批准号:RGPIN-2018-05242
- 负责人:
- 金额:$ 4.23万
- 依托单位:
- 依托单位国家:加拿大
- 项目类别:Discovery Grants Program - Individual
- 财政年份:2022
- 资助国家:加拿大
- 起止时间:2022-01-01 至 2023-12-31
- 项目状态:已结题
- 来源:
- 关键词:
项目摘要
Chemical measurements lead scientific discovery and modern measurements are dominated by vectors or matrices of signals, referred to as multivariate data. These data sets can consist of optical spectra (visible, infrared, Raman, etc.), mass spectra, NMR spectra, chromatographic data, sensor array signals, and combinations of these, as well as compositional data reflecting the state of a system (e.g. ecosystem, cell, chemical process) or its origins (e.g. foods, drugs). Applications employing such data are pervasive, encompassing areas such as medical diagnostics, drug discovery, metabolomics, imaging at microscopic/macroscopic levels, forensics, threat detection, food quality and security, pharmaceutical authentication, environmental monitoring, industrial process control and many more. Many analytical instrument companies, as well as well-known IT leaders, are engaged in research to develop smart hand-held sensors and tools for personalized medicine that exploit miniaturized multivariate sensing technologies already in place.The extraction of relevant chemical information from multivariate data typically requires advanced tools due to the complexity of the systems under study. The expansion of these tools is the primary goal of this proposal, which is organized along two general lines. The first is the development of better data visualization methods, which are key to virtually all multivariate analysis strategies in chemistry, especially in the “omics” fields. A common approach in the analysis of multidimensional data is to project it into lower dimensions while preserving the important information so that the relationships among samples (e.g. healthy vs diseased patients, geographic origin of foods) can be more easily visualized. This work will develop new projection methods which use more effective criteria to preserve the information in the signals. The second line of research seeks a better understanding of the errors associated with the chemical measurements themselves, with the goal of using that knowledge to improve the quality of information extracted. All data analysis methods attempt to separate meaningful chemical signals from the “noise”, and this is more effective when the latter is better understood. The proposed research will develop tools to characterize the structure of the errors (variance and covariance) for particular techniques and refine methods that exploit this knowledge to obtain more accurate and relevant results.This work relies on contextual knowledge of the chemical systems and measurements, as well as expertise in the application of multivariate statistics. Students will receive interdisciplinary skills in analytical chemistry and advanced data science that will prepare them for entry into a knowledge-based economy with an increased emphasis on big data and machine learning, specifically as it relates to chemical systems.
化学测量是科学发现的先导,而现代测量主要由矢量或信号矩阵主导,称为多变量数据。这些数据集可以包括光谱(可见光、红外线、拉曼光谱等)、质谱、核磁共振谱、色谱数据、传感器阵列信号以及这些数据的组合,以及反映系统状态(如生态系统、细胞、化学过程)或其来源(如食品、药物)的成分数据。采用此类数据的应用无处不在,包括医疗诊断、药物发现、代谢组学、微观/宏观成像、法医学、威胁检测、食品质量和安全、药品认证、环境监测、工业过程控制等领域。许多分析仪器公司,以及知名的IT领导者,都在研究开发用于个性化医疗的智能手持传感器和工具,这些传感器和工具利用了已有的小型化多变量传感技术。由于所研究系统的复杂性,从多变量数据中提取相关化学信息通常需要先进的工具。扩展这些工具是本提案的主要目标,它沿着两条主线组织。首先是更好的数据可视化方法的发展,这是化学中几乎所有多变量分析策略的关键,特别是在“组学”领域。多维数据分析中的一种常见方法是将其投射到较低维度,同时保留重要信息,以便更容易地可视化样本之间的关系(例如健康与患病患者,食品的地理来源)。这项工作将开发新的投影方法,使用更有效的标准来保存信号中的信息。第二项研究旨在更好地理解与化学测量本身相关的误差,目的是利用这些知识来提高提取信息的质量。所有的数据分析方法都试图从“噪音”中分离出有意义的化学信号,当后者被更好地理解时,这种方法更有效。拟议的研究将开发工具来表征特定技术的误差结构(方差和协方差),并改进利用这些知识获得更准确和相关结果的方法。这项工作依赖于化学系统和测量的背景知识,以及多元统计应用方面的专业知识。学生将获得分析化学和高级数据科学方面的跨学科技能,这些技能将为他们进入知识经济做好准备,因为大数据和机器学习越来越受到重视,特别是与化学系统相关的知识经济。
项目成果
期刊论文数量(0)
专著数量(0)
科研奖励数量(0)
会议论文数量(0)
专利数量(0)
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Wentzell, Peter其他文献
Wentzell, Peter的其他文献
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{{ truncateString('Wentzell, Peter', 18)}}的其他基金
Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新型化学计量策略
- 批准号:
RGPIN-2018-05242 - 财政年份:2021
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新化学计量策略
- 批准号:
RGPIN-2018-05242 - 财政年份:2020
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新化学计量策略
- 批准号:
RGPIN-2018-05242 - 财政年份:2019
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新化学计量策略
- 批准号:
RGPIN-2018-05242 - 财政年份:2018
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Chemometric Strategies for the Analysis of Multivariate Chemical and Biological Measurements
用于分析多元化学和生物测量的化学计量策略
- 批准号:
46316-2013 - 财政年份:2017
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Chemometric Strategies for the Analysis of Multivariate Chemical and Biological Measurements
用于分析多元化学和生物测量的化学计量策略
- 批准号:
46316-2013 - 财政年份:2015
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Chemometric Strategies for the Analysis of Multivariate Chemical and Biological Measurements
用于分析多元化学和生物测量的化学计量策略
- 批准号:
46316-2013 - 财政年份:2014
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Chemometric Strategies for the Analysis of Multivariate Chemical and Biological Measurements
用于分析多元化学和生物测量的化学计量策略
- 批准号:
46316-2013 - 财政年份:2013
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
New chemometric tools for chemistry and systems biology
用于化学和系统生物学的新化学计量学工具
- 批准号:
46316-2008 - 财政年份:2012
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
New chemometric tools for chemistry and systems biology
用于化学和系统生物学的新化学计量学工具
- 批准号:
46316-2008 - 财政年份:2011
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
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563863-2021 - 财政年份:2021
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Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新型化学计量策略
- 批准号:
RGPIN-2018-05242 - 财政年份:2021
- 资助金额:
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- 资助金额:
$ 4.23万 - 项目类别:
University Undergraduate Student Research Awards
Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新化学计量策略
- 批准号:
RGPIN-2018-05242 - 财政年份:2020
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新化学计量策略
- 批准号:
RGPIN-2018-05242 - 财政年份:2019
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual
Novel Chemometric Strategies for Multivariate Measurements in Chemistry and the Omics Sciences
化学和组学科学中多变量测量的新化学计量策略
- 批准号:
RGPIN-2018-05242 - 财政年份:2018
- 资助金额:
$ 4.23万 - 项目类别:
Discovery Grants Program - Individual