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304 条记录 (耗时 0.034 秒)

    Mass spectrometry
    61.
    发明授权
    Mass spectrometry 有权
    质谱

    公开(公告)号：US09390897B2

    公开(公告)日：2016-07-12

    申请号：US14492216

    申请日：2014-09-22

    申请人： Micromass UK Limited

    发明人： Jose M. Castro-Perez ,  Alan Millar ,  Robert S. Plumb

    IPC分类号： H01J49/00 ,  G01N33/15 ,  H01J49/26 ,  G06F19/00

    CPC分类号： H01J49/0031 ,  G01N33/15 ,  G06F19/703 ,  H01J49/004 ,  H01J49/26 ,  Y10T436/24

    摘要： A method of searching for potentially unknown metabolites of pharmaceutical compounds is disclosed. The accurate mass of a pharmaceutical compound will generally be known and can be rendered in the form of an integer nominal mass or mass to charge ratio component and a decimal mass or mass to charge ratio component. Possible metabolites are searched for on the basis of having a decimal mass or mass to charge ratio component which is substantially very similar to the decimal mass or mass to charge ratio of the parent pharmaceutical compound.

    摘要翻译： 公开了一种搜索潜在未知的药物化合物代谢物的方法。 药物化合物的精确质量通常是已知的，并且可以以整数标称质量或质荷比组分和十进制质量或质荷比组分的形式提供。 基于具有基本上非常相似于母体药物化合物的十进制质量或质荷比的十进制质量或质荷比成分来搜索可能的代谢物。

    SIMULATED CARBON AND PROTON NMR CHEMICAL SHIFTS BASED BINARY FINGERPRINTS FOR VIRTUAL SCREENING
    63.
    发明申请
    SIMULATED CARBON AND PROTON NMR CHEMICAL SHIFTS BASED BINARY FINGERPRINTS FOR VIRTUAL SCREENING 审中-公开
    用于虚拟筛选的模拟碳和基于核磁共振的化学发光二极管指纹

    公开(公告)号：US20160140326A1

    公开(公告)日：2016-05-19

    申请号：US14901151

    申请日：2014-06-25

    申请人： COUNCIL OF SCIENTIFIC & INDUSTRIAL RESEARCH

    发明人： MUTHUKUMARASAMY KARTHIKEYAN ,  RENU VYAS ,  PATTUPARAMBIL RAMANPILLAI RAJAMOHANAN

    IPC分类号： G06F19/00

    CPC分类号： G06F19/703 ,  C40B30/02 ,  G06F19/705

    摘要： The invention discloses a method to generate and analyze NMR chemical shift based binary fingerprints for virtual high throughput screening in drug discovery. Further, the invention provides a method to analyze NMR chemical shifts based binary fingerprints that has implications for encoding several properties of a molecule besides the basic framework or scaffold and determine its propensity towards a particular bioactivity class.

    摘要翻译： 本发明公开了一种在药物发现中产生和分析基于NMR化学位移的二进制指纹用于虚拟高通量筛选的方法。 此外，本发明提供了一种分析基于NMR化学位移的二元指纹的方法，其涉及编码除了基本框架或支架之外的分子的几个性质并确定其对特定生物活性类的倾向。

    Detection of chemical analytes via optical correlations
    65.
    发明授权
    Detection of chemical analytes via optical correlations 有权
    通过光学相关检测化学分析物

    公开(公告)号：US09342660B1

    公开(公告)日：2016-05-17

    申请号：US11584452

    申请日：2006-10-20

    申请人： Girsh Blumberg

    发明人： Girsh Blumberg

    IPC分类号： G01N33/48 ,  G06F19/00 ,  G06G7/58

    CPC分类号： G06F19/70 ,  G01N21/31 ,  G01N21/65 ,  G06F19/703

    摘要： A method for detecting or identifying a chemical analyte includes measuring a nontrivial set of correlations between optical illumination wavelengths of a sample and emission wavelengths of the sample. The method includes comparing the measured set of correlations to a reference nontrivial set of correlations between optical illumination and emission wavelengths of a specific chemical analyte. The method also includes determining whether the specific chemical analyte is present in the sample based on a result of the comparing.

    摘要翻译： 用于检测或识别化学分析物的方法包括测量样品的光照射波长与样品的发射波长之间的相对关系的非平凡集合。 该方法包括将测量的相关组合与特定化学分析物的光照射和发射波长之间的参考非平凡相关组进行比较。 该方法还包括基于比较的结果确定样品中是否存在特定化学分析物。

    Apparatus for detecting chemical substances
    66.
    发明授权
    Apparatus for detecting chemical substances 有权
    化学物质检测装置

    公开(公告)号：US09322802B2

    公开(公告)日：2016-04-26

    申请号：US13517067

    申请日：2010-12-22

    申请人： Tomoyoshi Sato

    发明人： Tomoyoshi Sato

    IPC分类号： G08C15/06 ,  G01N27/62

    CPC分类号： G01N27/622 ,  G01N33/0057 ,  G01N33/0073 ,  G06F19/703

    摘要： An olfactory system (300) capable of detecting a threat includes: a detection unit (100) including an IMS sensor (110) that outputs IMS data (115) relating to chemical substances included in fluid at a sampling point; a local memory (41) storing a library (49) including a specifying pattern (48) generated when a specified chemical substance was detected by the IMS sensor (110); and a matching unit (42) that routinely compares and matches the IMS data (115) and the specifying pattern (48) for monitoring purposes included in the library (49).

    摘要翻译： 能够检测威胁的嗅觉系统（300）包括：检测单元（100），其包括IMS采样点输出与流体中包含的化学物质有关的IMS数据（115）的IMS传感器（110） 存储库（49）的本地存储器（41），包括当由IMS传感器（110）检测到指定的化学物质时产生的指定模式（48）; 以及用于包括在库（49）中的用于监视目的的IMS数据（115）和指定模式（48）的常规比较和匹配的匹配单元（42）。

    Systems and methods for using interleaving window widths in tandem mass spectrometry
    68.
    发明授权
    Systems and methods for using interleaving window widths in tandem mass spectrometry 有权
    在串联质谱中使用交织窗口宽度的系统和方法

    公开(公告)号：US09202677B2

    公开(公告)日：2015-12-01

    申请号：US14401032

    申请日：2013-04-19

    申请人： DH TECHNOLOGIES DEVELOPMENT PTE. LTD.

    发明人： Stephen A. Tate ,  Ronald F. Bonner

    IPC分类号： H01J49/40 ,  B01D59/44 ,  H01J49/00

    CPC分类号： H01J49/0045 ,  G01N30/7233 ,  G01N30/8631 ,  G06F19/703 ,  H01J49/0009 ,  H01J49/0031 ,  H01J49/0036 ,  H01J49/004

    摘要： Systems and methods are provided for analyzing a sample using overlapping measured mass selection window widths. A mass range of a sample is divided into two or more target mass selection window widths using a processor. The two or more target widths can have the same width or variable widths. A tandem mass spectrometer is instructed to perform two or more fragmentation scans across the mass range using the processor. Each fragmentation scan of the two or more fragmentation scans includes a measured mass selection window width. The two or more measured widths of the two or more fragmentation scans can have the same width or variable widths. At least two of the two or more measured mass selection window widths overlap. The overlap in measured mass selection window widths corresponds to at least one target mass selection window width.

    摘要翻译： 提供了系统和方法，用于使用重叠的测量质量选择窗口宽度来分析样本。 使用处理器将样本的质量范围分为两个或更多个目标质量选择窗口宽度。 两个或多个目标宽度可以具有相同的宽度或可变宽度。 指示串联质谱仪使用处理器在质量范围内执行两次或更多次碎片扫描。 两个或多个碎片扫描的每个碎片扫描包括测量的质量选择窗口宽度。 两个或更多个碎片扫描的两个或多个测量宽度可以具有相同的宽度或可变宽度。 两个或更多个测量质量选择窗口宽度中的至少两个重叠。 测量的质量选择窗口宽度中的重叠对应于至少一个目标质量选择窗口宽度。

    METHODS FOR QUANTITATIVE ANALYSIS OF METABOLIC MIXTURES BY 2D 13C-CONSTANT-TIME TOCSY NMR SPECTROSCOPY
    69.
    发明申请
    METHODS FOR QUANTITATIVE ANALYSIS OF METABOLIC MIXTURES BY 2D 13C-CONSTANT-TIME TOCSY NMR SPECTROSCOPY 有权
    二维13C-恒定时间NMR谱法定量分析代谢混合物的方法

    公开(公告)号：US20140343873A1

    公开(公告)日：2014-11-20

    申请号：US14278003

    申请日：2014-05-15

    申请人： FLORIDA STATE UNIVERSITY RESEARCH FOUNDATION, INC.

    发明人： Rafael Brüschweiler ,  Kerem Bingol

    IPC分类号： G01R33/44 ,  G06F19/00

    CPC分类号： G06F19/703 ,  G01N24/08 ,  G01R33/4633

    摘要： This disclosure provides for new methods for quantification of metabolite concentrations in metabolomics studies, which addresses the difficulties in quantification through 1D peak integrals due to significant peak overlaps in metabolomics samples. For samples from uniformly 13C-labeled organisms the 2D NMR 13C-13C constant-time (CT) TOCSY experiment provides high-resolution information about individual metabolites that allows their identification via database searching or, in the case of novel compounds, through the reconstruction of their backbone-carbon topology. This disclosure further demonstrates using CT-TOCSY spectra for quantification purposes.

    摘要翻译： 本公开提供了用于定量代谢组学研究中代谢物浓度的新方法，其解决了由于代谢组学样品中显着的峰重叠而通过1D峰积分的量化难度。 对于来自均匀13C标记的生物体的样品，2D NMR 13C-13C恒定时间（CT）TOCSY实验提供关于个体代谢物的高分辨率信息，其允许通过数据库检索进行鉴定，或者在新化合物的情况下，通过重建 其骨架碳拓扑。 本公开进一步证实了用于量化目的的CT-TOCSY光谱。

    Systems and methods for topographic analysis
    70.
    发明授权
    Systems and methods for topographic analysis 有权
    用于地形分析的系统和方法

    公开(公告)号：US08838393B2

    公开(公告)日：2014-09-16

    申请号：US13437759

    申请日：2012-04-02

    申请人： Ananya Sen Gupta ,  Christopher M. Reddy ,  Robert Nelson

    发明人： Ananya Sen Gupta ,  Christopher M. Reddy ,  Robert Nelson

    IPC分类号： G01N33/48 ,  G01N30/86 ,  G06F19/00 ,  G01N30/46

    CPC分类号： G01N30/8686 ,  G01N30/463 ,  G06F19/703 ,  G06F19/707

    摘要： The systems and methods described herein provide a scientific and analytical basis for the following: (a) collective interpretation of the entire spectrum of chromatographic data, e.g., GC×GC two-dimensional data, with capability of operating at multi-resolution over bigger or smaller sub-regions of the two-dimensional data, (b) given two or more samples that are from the same source, and some samples from clearly different sources, quantitatively estimate where the fingerprint of the source lies, (c) given a source signature template, an unknown sample can be compared to decide whether it is related to, and if so, to what degree, to this source, and (d) given two source signature templates, the templates can be compared to determine how related is one source to the other.

    摘要翻译： 本文所述的系统和方法为以下内容提供了科学和分析依据：（a）对色谱数据的整个谱图的集体解释，例如GC×GC二维数据，具有在更大或更大分辨率下操作的能力 二维数据的较小子区域，（b）给出来自相同源的两个或更多个样本，以及来自清晰不同源的一些样本，定量估计源的指纹位置，（c）给定源 签名模板，一个未知的样本可以进行比较，以决定是否与之相关，如果是这样，在何种程度上，对这个来源，和（d）给定两个源签名模板，可以比较模板来确定如何相关是一个 来源到另一个。