公开(公告)号：US12092619B2

公开(公告)日：2024-09-17

申请号：US17716696

申请日：2022-04-08

申请人： Waters Technologies Ireland Limited

发明人： Richard Chapman ,  Simon Meffan-Main ,  Tracy Hibbs

IPC分类号： G01N30/88 ,  G01N30/06 ,  G01N30/16 ,  G01N30/64 ,  G01N30/86

CPC分类号： G01N30/16 ,  G01N30/06 ,  G01N30/64 ,  G01N30/8658 ,  G01N30/8693 ,  G01N30/8696

摘要： Exemplary embodiments provide methods, mediums, and systems for visualization and advanced data science on information collected in an analytical data system. Embodiments identify correlations and patterns in chromatography metadata around areas of potential user error. Correlations between these data sources may point to compliance risk areas. Metadata from the analytical system may be combined with other data sources and/or analytical data to correlate an analytical outcome with compliance artifacts. Supervised and/or unsupervised machine learning techniques may be used to combine these data source and learn correlations between them and compliance risks. The results of these analyses may be displayed on a dashboard, allowing a user to visualize compliance risks across an entire enterprise or supply chain. Automatic notifications of compliance risks may be generated and presented on a user interface. A system may also use pattern recognition to provide insights around potential compliance risks that have not yet occurred.

公开(公告)号：US20240094173A1

公开(公告)日：2024-03-21

申请号：US18264217

申请日：2022-02-02

申请人： Micromass UK Limited ,  Waters Technologies Ireland Limited

发明人： Patrick Boyce ,  Keith Richardson

IPC分类号： G01N30/86

CPC分类号： G01N30/8631 ,  G01N30/8679 ,  G01N30/8696 ,  G01N2030/8648

摘要： There is provided a method of analysis of mass spectrometry data comprising obtaining raw experimental mass spectrometry data; performing a first deconvolution of the raw experimental mass spectrometry data using a deconvolution algorithm, a wide first input parameter set, and a wide first output parameter set to obtain a deconvolved output; obtaining discrete peak data from the deconvolved output; simulating raw data for a first peak of the discrete peak data to obtain reference simulated raw discrete data; simulating raw data for a second peak of the discrete peak data to obtain suspect simulated raw discrete data; and determining whether the second peak is likely an artefact or indicative of a mass by comparing the suspect simulated raw discrete data with the reference simulated raw discrete data.

公开(公告)号：US09576780B2

公开(公告)日：2017-02-21

申请号：US14359744

申请日：2011-11-22

申请人： Akihiko Niwa

发明人： Akihiko Niwa

IPC分类号： H01J49/00 ,  H01J49/04 ,  G01N30/86 ,  G01N30/72 ,  H01J49/42

CPC分类号： H01J49/0081 ,  G01N30/72 ,  G01N30/8696 ,  H01J49/0031 ,  H01J49/004 ,  H01J49/4265

摘要： A mass spectrometer including chromatogram creation means for creating a chromatogram showing changes over time in an ion intensity within a predetermined mass range based on the MS analysis results, and timing determination means for determining a timing to perform MS/MS analysis based on the chromatogram. The timing determination means determines, as a timing to perform MS/MS analysis, a point in time at which a signal intensity in the chromatogram reaches a predetermined upper limit after exceeding a predetermined lower limit or a point in time at which a signal intensity in the chromatogram reaches a top of a peak without reaching the upper limit after exceeding the lower limit. It is thus possible to collect precursor ions at a timing at which the signal intensity of a peak originating from sample components is highest between the upper limit and lower limit, thereby obtaining a high quality MS/MS spectrum.

摘要翻译： 一种质谱仪，包括色谱图创建装置，用于根据MS分析结果产生表示在预定质量范围内的离子强度随时间变化的色谱图;以及定时确定装置，用于基于色谱图确定进行MS / MS分析的时间。 定时确定装置确定作为执行MS / MS分析的定时，在超过预定下限之后色谱图中的信号强度达到预定上限的时间点或时间点内的信号强度 色谱图达到峰值的上限，而不超过下限值则达到上限。 因此，可以在来自样品成分的峰值的信号强度在上限和下限之间的时刻收集前体离子，从而获得高质量的MS / MS谱。

公开(公告)号：US20150227491A1

公开(公告)日：2015-08-13

申请号：US14422794

申请日：2013-04-02

申请人： SHIMADZU CORPORATION

发明人： Kenichi Mishima

IPC分类号： G06F17/10

CPC分类号： G01N30/86 ,  G01N21/27 ,  G01N30/8686 ,  G01N30/8696 ,  G01N2201/1293 ,  G06F17/10

摘要： Provided are an automatic analysis method, an automatic analysis apparatus, and a program for the automatic analysis apparatus capable of discriminating a number of components included in a sample more accurately and easily. Components are discriminated based on respective pieces of resolution spectral data obtained by multivariate curve resolution (MCR) using a provisional number of components k, and the number of components included in the sample is determined based on a discriminated result. At this time, the multivariate curve resolution is repeated (steps S103 to S108) until a border value between the provisional number of components k in a case where the components are discriminated as being different in all the pieces of the resolution spectral data obtained by the multivariate curve resolution and the provisional number of components k in a case where the components are discriminated as being matched in at least two pieces of the resolution spectral data in all the pieces of the resolution spectral data obtained by the multivariate curve resolution is obtained. As a result, the number of components included in the sample can be discriminated more accurately and easily based on the obtained border value (step S113).

摘要翻译： 本发明提供一种自动分析方法，自动分析装置和用于能够更准确，容易地区分样本中的成分数量的自动分析装置的程序。 基于使用临时数量的分量k，通过多元曲线分辨率（MCR）获得的各个分辨率光谱数据来区分分量，并且基于鉴别结果确定样本中包括的分量的数量。 此时，重复多变量曲线分辨率（步骤S103至S108），直到在通过由所述分辨率光谱数据获得的所有分辨率光谱数据中的组分被区分为不同的情况下，组分k的临时数量之间的边界值 获得多变量曲线分辨率和在通过多元曲线分辨率获得的所有分辨率光谱数据中的至少两个分辨率光谱数据中将分量鉴别为匹配的情况下的分量k的临时数量。 结果，可以基于获得的边界值更准确和容易地识别包括在样本中的分量的数量（步骤S113）。

公开(公告)号：US20150051843A1

公开(公告)日：2015-02-19

申请号：US14371667

申请日：2012-09-11

申请人： Jihong Wang ,  Peter Markel Willis

发明人： Jihong Wang ,  Peter Markel Willis

IPC分类号： G01N30/00

CPC分类号： G01N30/00 ,  G01N30/72 ,  G01N30/8644 ,  G01N30/8686 ,  G01N30/8696 ,  H01J49/0036

摘要： A system and method for processing data in chromatographic systems is described. In an implementation, the system and method includes processing data generated by a chromatographic system to generate processed data, analyzing the processed data, and preparing and providing results based on the processed data.

摘要翻译： 描述了色谱系统中处理数据的系统和方法。 在一个实现中，系统和方法包括处理由色谱系统生成的数据以产生经处理的数据，分析处理的数据，以及基于处理的数据准备和提供结果。

公开(公告)号：US07606667B2

公开(公告)日：2009-10-20

申请号：US11815220

申请日：2006-02-01

申请人： Michael Manfred Herold ,  Martin Kluttig ,  Nicole Christiansen ,  Joachim Kopka ,  Jörn Quedenau

发明人： Michael Manfred Herold ,  Martin Kluttig ,  Nicole Christiansen ,  Joachim Kopka ,  Jörn Quedenau

IPC分类号： G01F19/00

CPC分类号： G01N30/72 ,  G01N30/8675 ,  G01N30/8696

摘要： The invention relates to a method and device for analyzing a sample containing a number of substances. The method comprises the following steps: recording one or more mass spectra (mass spectra data D) of the sample (P); deconvoluting the mass spectra in a first evaluating device (A), which assigns the chromatographic peaks (a) and their associated deconvoluted mass spectra of one substance at a time based on the correspondence with a reference spectrum of the substance, and/or determining the intensity of the obtained peaks of the ions of the mass spectra in an evaluating device (B), which assigns the chromatographic peaks (b) of the ions and their associated mass spectra based on the correspondence of selective ions and their retention time ranges of the peaks (b) with the reference values of the substance predetermined for a substance, and verifying the assignments in a validating device (V).

摘要翻译： 本发明涉及一种用于分析含有多种物质的样品的方法和装置。 该方法包括以下步骤：记录样品（P）的一个或多个质谱（质谱数据D）; 在第一评估装置（A）中对质谱进行解卷积，其基于与物质的参考光谱的对应关系一次分配一种物质的色谱峰（a）及其相关的去卷积质谱，和/或确定 在评估装置（B）中获得质谱的离子峰的强度，其根据选择性离子的对应关系及其保留时间范围分配离子的色谱峰（b）及其相关质谱 峰（b）具有物质预定物质的参考值，并验证验证装置（V）中的分配。

公开(公告)号：US20080128607A1

公开(公告)日：2008-06-05

申请号：US11815220

申请日：2006-02-01

申请人： Michael Manfred Herold ,  Martin Kluttig ,  Nicole Christiansen ,  Joachim Kopka ,  Jorn Quedenau

发明人： Michael Manfred Herold ,  Martin Kluttig ,  Nicole Christiansen ,  Joachim Kopka ,  Jorn Quedenau

IPC分类号： B01D59/44

CPC分类号： G01N30/72 ,  G01N30/8675 ,  G01N30/8696

摘要： The invention relates to a method and device for analyzing a sample containing a number of substances. The method comprises the following steps: recording one or more mass spectra (mass spectra data D) of the sample (P); deconvoluting the mass spectra in a first evaluating device (A), which assigns the chromatographic peaks (a) and their associated deconvoluted mass spectra of one substance at a time based on the correspondence with a reference spectrum of the substance, and/or determining the intensity of the obtained peaks of the ions of the mass spectra in an evaluating device (B), which assigns the chromatographic peaks (b) of the ions and their associated mass spectra based on the correspondence of selective ions and their retention time ranges of the peaks (b) with the reference values of the substance predetermined for a substance, and verifying the assignments in a validating device (V).

摘要翻译： 本发明涉及一种用于分析含有多种物质的样品的方法和装置。 该方法包括以下步骤：记录样品（P）的一个或多个质谱（质谱数据D）; 在第一评估装置（A）中对质谱进行解卷积，其基于与物质的参考光谱的对应关系一次分配一种物质的色谱峰（a）及其相关的去卷积质谱，和/或确定 在评估装置（B）中获得质谱的离子峰的强度，其根据选择性离子的对应关系及其保留时间范围分配离子的色谱峰（b）及其相关质谱 峰（b）具有物质预定物质的参考值，并验证验证装置（V）中的分配。

公开(公告)号：US20070239829A1

公开(公告)日：2007-10-11

申请号：US11750961

申请日：2007-05-18

申请人： Richard Verseput

发明人： Richard Verseput

IPC分类号： G06F15/16

CPC分类号： G06F17/50 ,  G01N30/8658 ,  G01N30/8696 ,  G01N30/88 ,  G01N2030/8804 ,  G06F2217/10 ,  G06Q10/00 ,  Y10S707/99931

摘要： The present invention provides a system and method for automatically deriving unique surrogate response data from experiment results in which inherent data loss occurs in a sufficient number of the samples to disallow quantitative effects estimation at the experimenter's desired level of confidence for statistical significance. In part, the unique surrogate response data sets of the present invention have four primary characteristics including: each is numerically analyzable; each may be more readily or directly obtained in which inherent data loss occurs; each provides a response value for an experiment trial; and each provides information on the effect of the change made to the process or system that would have been obtainable if the experiment samples had had no inherent data loss.

摘要翻译： 本发明提供了一种系统和方法，用于从实验结果自动导出独特的替代响应数据，其中固有的数据丢失发生在足够数量的样本中，以便不允许实验者所需的置信水平的统计学显着性的定量效应估计。 部分地，本发明的独特代理响应数据集具有四个主要特征，包括：每个都可以数字分析; 每个可能更容易或直接获得，其中发生固有数据丢失; 每个提供实验试验的响应值; 并且每个提供关于如果实验样本没有固有的数据丢失可能获得的对过程或系统的改变的影响的信息。

公开(公告)号：US11774418B2

公开(公告)日：2023-10-03

申请号：US17012730

申请日：2020-09-04

申请人： WATERS TECHNOLOGIES IRELAND LIMITED

发明人： Nathaniel Martin ,  David Eatough ,  Iain Monks ,  Stephen Jepson ,  Steve Leicester

IPC分类号： G01N30/86 ,  G01N30/72

CPC分类号： G01N30/8693 ,  G01N30/72 ,  G01N30/8631 ,  G01N30/8696

摘要： Techniques and apparatus for information assessment processes are described. In one embodiment, for example, a computer-implemented method for performing a review-by-exception process may include, via one or more processors of a computing device, accessing chromatography information generated via analyzing a sample using a mass spectrometry system, the chromatography information comprising at least one peak and at least one peak attribute for the at least one peak, determining posterior probability information for the chromatography information; generating an estimated peak model based on the posterior probability information, determining a confidence indicator for the estimated peak model, and generating an exception for the at least one peak responsive to the confidence indicator being outside of an exception threshold. Other embodiments are described.

公开(公告)号：US20170219542A1

公开(公告)日：2017-08-03

申请号：US15014534

申请日：2016-02-03

申请人： SHIMADZU CORPORATION

发明人： Hiroaki KOZAWA

IPC分类号： G01N30/86

CPC分类号： G01N30/8631 ,  G01N30/861 ,  G01N30/8696

摘要： A peak extraction method for extracting a true peak from a measured waveform, including acquiring a second derivative waveform; extracting a provisional peak on the basis of a maximum value and/or a minimum value of the second derivative waveform; determining the peak width of the provisional peak on the basis of a model peak function; computing, on the basis of the model peak function, a theoretical value for the height of the provisional peak using two points corresponding to the two ends of the peak width; computing, based on the second derivative waveform, an index value for a variation in the noise on the measured waveform; and computing an S/N ratio, which is a ratio of the peak height theoretical value and the index value, and extracting the provisional peak that is equal to or greater than a preset value as the true peak.