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1. 发明申请

US20050267688A1 Method for enhanced accuracy in predicting peptides elution time using liquid separations or chromatography 审中-公开
标题翻译：使用液体分离或色谱法预测肽洗脱时间的准确性的方法
公开(公告)号：US20050267688A1
公开(公告)日：2005-12-01
申请号：US10846188
申请日：2004-05-14
申请人： Konstantinos Petritis , Lars Kangas , Gordon Anderson , Richard Smith
发明人： Konstantinos Petritis , Lars Kangas , Gordon Anderson , Richard Smith
IPC分类号： G01N33/68 , G06F19/00 , G01N33/48 , G01N33/50
CPC分类号： C07K1/16 , G01N30/8693 , G01N33/6803 , G01N33/6806 , G01N2030/8831 , G16B40/00
摘要： A method for predicting the elution time of a peptide in chromatographic and electrophoretic separations by first providing a data set of known elution times of known peptides, then creating a plurality of vectors, each vector having a plurality of dimensions, and each dimension representing positional information about at least a portion of the amino acids present in the known peptides. A hypothetical vector is then created by assigning dimensional values for at least one hypothetical peptide, and a predicted elution time for the hypothetical vector is created by performing at least one multivariate regression fitting the hypothetical peptide to the plurality of vectors. Preferably, the multivariate regression is accomplished by the use of an artificial neural network and the elution times are first normalized using linear regression.
摘要翻译：通过首先提供已知肽的已知洗脱时间的数据集，然后产生多个向量，每个载体具有多个维度，并且每个维度表示位置信息，用于预测肽在色谱和电泳分离中的洗脱时间的方法约至少一部分已知肽中存在的氨基酸。然后通过为至少一个假想肽分配尺寸值来产生假想载体，并且通过对多个载体进行拟合假想肽的至少一个多变量回归而产生假设载体的预测洗脱时间。优选地，通过使用人造神经网络实现多变量回归，并且首先使用线性回归归一化洗脱时间。

2. 发明申请

US20070233394A1 Method for predicting peptide detection in mass spectrometry 失效
标题翻译：用于预测质谱中肽检测的方法
公开(公告)号：US20070233394A1
公开(公告)日：2007-10-04
申请号：US11394839
申请日：2006-03-31
申请人： Lars Kangas , Richard Smith , Konstantinos Petritis
发明人： Lars Kangas , Richard Smith , Konstantinos Petritis
IPC分类号： G06F19/00 , G01N33/50
CPC分类号： G01N33/6848
摘要： A method of predicting whether a peptide present in a biological sample will be detected by analysis with a mass spectrometer. The method uses at least one mass spectrometer to perform repeated analysis of a sample containing peptides from proteins with known amino acids. The method then generates a data set of peptides identified as contained within the sample by the repeated analysis. The method then calculates the probability that a specific peptide in the data set was detected in the repeated analysis. The method then creates a plurality of vectors, where each vector has a plurality of dimensions, and each dimension represents a property of one or more of the amino acids present in each peptide and adjacent peptides in the data set. Using these vectors, the method then generates an algorithm from the plurality of vectors and the calculated probabilities that specific peptides in the data set were detected in the repeated analysis. The algorithm is thus capable of calculating the probability that a hypothetical peptide represented as a vector will be detected by a mass spectrometry based proteomic platform, given that the peptide is present in a sample introduced into a mass spectrometer.
摘要翻译：通过用质谱仪分析来检测存在于生物样品中的肽的方法。该方法使用至少一种质谱仪对含有已知氨基酸的蛋白质的含有肽的样品进行重复分析。然后，该方法通过重复分析产生被鉴定为包含在样品内的肽的数据集。然后，该方法计算在重复分析中检测到数据集中的特定肽的概率。该方法然后创建多个向量，其中每个载体具有多个维度，并且每个维度表示存在于每个肽中的一个或多个氨基酸和数据集中的相邻肽的性质。使用这些向量，该方法然后从多个向量生成算法，并且在重复分析中检测出数据集中的特定肽的计算概率。因此，鉴于该肽存在于引入质谱仪的样品中，该算法因此能够计算出通过基于质谱的蛋白质组学平台检测表示为载体的假定肽的概率。

3. 发明授权

US07756646B2 Method for predicting peptide detection in mass spectrometry 失效
标题翻译：用于预测质谱中肽检测的方法
公开(公告)号：US07756646B2
公开(公告)日：2010-07-13
申请号：US11394839
申请日：2006-03-31
申请人： Lars Kangas , Richard D. Smith , Konstantinos Petritis
发明人： Lars Kangas , Richard D. Smith , Konstantinos Petritis
IPC分类号： G01N31/00 , G01N33/48
CPC分类号： G01N33/6848
摘要： A method of predicting whether a peptide present in a biological sample will be detected by analysis with a mass spectrometer. The method uses at least one mass spectrometer to perform repeated analysis of a sample containing peptides from proteins with known amino acids. The method then generates a data set of peptides identified as contained within the sample by the repeated analysis. The method then calculates the probability that a specific peptide in the data set was detected in the repeated analysis. The method then creates a plurality of vectors, where each vector has a plurality of dimensions, and each dimension represents a property of one or more of the amino acids present in each peptide and adjacent peptides in the data set. Using these vectors, the method then generates an algorithm from the plurality of vectors and the calculated probabilities that specific peptides in the data set were detected in the repeated analysis. The algorithm is thus capable of calculating the probability that a hypothetical peptide represented as a vector will be detected by a mass spectrometry based proteomic platform, given that the peptide is present in a sample introduced into a mass spectrometer.
摘要翻译：通过用质谱仪分析来检测存在于生物样品中的肽的方法。该方法使用至少一种质谱仪对含有已知氨基酸的蛋白质的含有肽的样品进行重复分析。然后，该方法通过重复分析产生被鉴定为包含在样品内的肽的数据集。然后，该方法计算在重复分析中检测到数据集中的特定肽的概率。该方法然后创建多个向量，其中每个载体具有多个维度，并且每个维度表示存在于每个肽中的一个或多个氨基酸和数据集中的相邻肽的性质。使用这些向量，该方法然后从多个向量生成算法，并且在重复分析中检测出数据集中的特定肽的计算概率。因此，鉴于该肽存在于引入质谱仪的样品中，该算法因此能够计算出通过基于质谱的蛋白质组学平台检测表示为载体的假定肽的概率。

4. 发明申请

US20100161530A1 METHOD FOR ENHANCED ACCURACY IN PREDICTING PEPTIDES ELUTION TIME USING LIQUID SEPARATIONS OR CHROMATOGRAPHY 审中-公开
标题翻译：使用液相分离或色谱法预测肽时间的增强精度的方法
公开(公告)号：US20100161530A1
公开(公告)日：2010-06-24
申请号：US12573738
申请日：2009-10-05
申请人： Konstantinos Petritis , Lars J. Kangas , Gordon A. Anderson , Richard D. Smith
发明人： Konstantinos Petritis , Lars J. Kangas , Gordon A. Anderson , Richard D. Smith
IPC分类号： G06N3/12 , G06N3/08 , G06F15/18
CPC分类号： G01N33/6806 , G01N30/8693 , G01N2030/8831 , G16B40/00
摘要： A method for predicting the elution time of a peptide in chromatographic and electrophoretic separations by first providing a data set of known elution times of known peptides, then creating a plurality of vectors, each vector having a plurality of dimensions, and each dimension representing positional information about at least a portion of the amino acids present in the known peptides. A hypothetical vector is then created by assigning dimensional values for at least one hypothetical peptide, and a predicted elution time for the hypothetical vector is created by performing at least one multivariate regression fitting the hypothetical peptide to the plurality of vectors. Preferably, the multivariate regression is accomplished by the use of an artificial neural network and the elution times are first normalized using linear regression.
摘要翻译：通过首先提供已知肽的已知洗脱时间的数据集，然后产生多个向量，每个载体具有多个维度，并且每个维度表示位置信息，用于预测肽在色谱和电泳分离中的洗脱时间的方法约至少一部分已知肽中存在的氨基酸。然后通过为至少一个假想肽分配尺寸值来产生假想载体，并且通过对多个载体进行拟合假想肽的至少一个多变量回归而产生假设载体的预测洗脱时间。优选地，通过使用人造神经网络实现多变量回归，并且首先使用线性回归归一化洗脱时间。

5. 发明申请

US20090256068A1 SOLUTION FRAGMENTATION SYSTEMS AND PROCESSES FOR PROTEOMICS ANALYSIS 审中-公开
标题翻译：解决方案的分解系统和过程进行分析
公开(公告)号：US20090256068A1
公开(公告)日：2009-10-15
申请号：US12100905
申请日：2008-04-10
申请人： Konstantinos Petritis , Richard D. Smith
发明人： Konstantinos Petritis , Richard D. Smith
IPC分类号： B01D59/44 , C07K1/14 , C12P21/06
CPC分类号： C07K1/16
摘要： A solution-phase digestion process is described. Intact proteins are digested to obtain parent peptides, which are separated and subsequently mass analyzed. Individual parent peptides are digested to obtain daughter peptides, which are also subsequently mass analyzed. Accurate mass data obtained from mass analysis of both parent and daughter peptides are correlated with separations data obtained during separation of the parent peptides to provide peptide identification. The process is expected to provide unique peptides by which to identify intact proteins in a sample without need for MS/MS gas-phase fragmentation.
摘要翻译：描述溶液相消解过程。消化完整蛋白质以获得母体肽，其分离并随后进行质量分析。单独的亲本肽被消化以获得子肽，其随后也被质量分析。从母体和子代肽的质量分析获得的准确质量数据与分离亲本肽期间获得的分离数据相关，以提供肽鉴定。该方法预期提供独特的肽，通过其可以鉴定样品中的完整蛋白质，而不需要MS / MS气相片段化。

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