JP4818270B2 - 選択されたイオンクロマトグラムを使用して先駆物質および断片イオンをグループ化するシステムおよび方法 - Google Patents
選択されたイオンクロマトグラムを使用して先駆物質および断片イオンをグループ化するシステムおよび方法 Download PDFInfo
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- G01N30/00—Investigating or analysing materials by separation into components using adsorption, absorption or similar phenomena or using ion-exchange, e.g. chromatography or field flow fractionation
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- G01N33/00—Investigating or analysing materials by specific methods not covered by groups G01N1/00 - G01N31/00
- G01N33/48—Biological material, e.g. blood, urine; Haemocytometers
- G01N33/50—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing
- G01N33/53—Immunoassay; Biospecific binding assay; Materials therefor
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- G—PHYSICS
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- G01N33/48—Biological material, e.g. blood, urine; Haemocytometers
- G01N33/50—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing
- G01N33/68—Chemical analysis of biological material, e.g. blood, urine; Testing involving biospecific ligand binding methods; Immunological testing involving proteins, peptides or amino acids
- G01N33/6803—General methods of protein analysis not limited to specific proteins or families of proteins
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Description
上式で
t=それまでの反復数における時間
k=トレーニング長(使用者によって設定される)
r(end)=終了半径(使用者によって設定される)
r(begin)=初期半径(使用者によって設定される)
dij=ノードとウィニングノードとのユークリッド距離
ガウス近傍関数は、以下のように確定される。
t=反復の時間数
b=トレーニング長/100
a(0)=初期学習率(使用者によって設定される)
線形学習関数では、反復tにおける学習率因子は、以下によって提供される。
t=反復の時間数
trainlen=トレーニング長(使用者によって設定される)
a(0)=初期学習率(使用者によって設定される)
Claims (20)
- LC/MS実験中に得られたデータを使用して、イオンをグループ化するためのシステムであって、
サンプル混合物を2つ以上の成分に分離するためにサンプル混合物が中に導入される液体クロマトグラフと、
液体クロマトグラフの出力が、1つまたは複数の質量クロマトグラムを生成するために入力される質量分析計と、
質量クロマトグラムにおける1つまたは複数のイオンに対応する質量クロマトグラフィピークを同定することと、
同定されたピークに関連付けられた保持時間に基づいて、イオンを1つまたは複数のイオングループにグループ化することと、
クロマトグラフィピークが基準クロマトグラフィピークプロファイルに整合しないイオンを排除するために、イオングループのそれぞれを分析することとを、
コンピュータにさせるための、コンピュータ上で実行されるコンピュータソフトウェアを有するコンピュータとを備える、システム。 - コンピュータソフトウェアが、質量クロマトグラムを分析するために、コンピュータにさらにそれを正規化させる、請求項1に記載のシステム。
- 基準クロマトグラフィピークプロファイルが、標準クロマトグラフィプロファイルを使用して導出される、請求項1に記載のシステム。
- コンピュータソフトウェアが、コンピュータに、各グループ化においてイオンを使用して基準クロマトグラフィピークプロファイルをさらに導出させる、請求項1に記載のシステム。
- 基準クロマトグラフィピークプロファイルが、グループのイオンに関連付けられたクロマトグラフィピークの平均を使用して導出される、請求項4に記載のシステム。
- 基準クロマトグラフィピークプロファイルが、グループのイオンに関連付けられたクロマトグラフィピークの中央値を使用して導出される、請求項4に記載のシステム。
- コンピュータソフトウェアが、コンピュータに、保持時間に基づいてイオンをグループ化するために保持時間ウィンドウを選択させる、請求項1に記載のシステム。
- クロマトグラフィピークプロファイルが、頂点保持時間、ピーク幅、リフトオフ時間、およびタッチダウン時間の1つまたは複数に基づいて比較される、請求項1に記載のシステム。
- サンプル混合物が、液体クロマトグラフに導入される前に消化される、請求項1に記載のシステム。
- コンピュータソフトウェアが、コンピュータに、イオングループに関連付けられたペプチドを同定させる、請求項1に記載のシステム。
- LC/MS実験中に得られたデータを使用して、イオンをグループ化する方法であって、
サンプル混合物を2つ以上の成分に分離することと、
1つまたは複数の質量クロマトグラムを生成することと、
質量クロマトグラムの1つまたは複数のイオンに対応する質量クロマトグラフィピークを同定することと、
同定されたピークに関連付けられた保持時間に基づいて、イオンを1つまたは複数のイオングループにグループ化することと、
クロマトグラフィピークが基準クロマトグラフィピークプロファイルに整合しないイオンを排除するために、イオングループのそれぞれを分析することとを含む、方法。 - 質量クロマトグラムを分析するために、それを正規化することをさらに含む、請求項11に記載の方法。
- 基準クロマトグラフィピークプロファイルを導出するために、標準クロマトグラフィピークプロファイルを使用することをさらに含む、請求項11に記載の方法。
- 基準クロマトグラフィピークプロファイルを導出するために、各グループ化においてイオンを使用することをさらに含む、請求項11に記載の方法。
- グループのイオンに関連付けられたクロマトグラフィピークの平均を使用して、基準クロマトグラフィピークプロファイルを導出することをさらに含む、請求項14に記載の方法。
- グループのイオンに関連付けられたクロマトグラフィピークの中央値を使用して、基準クロマトグラフィピークプロファイルを導出することをさらに含む、請求項14に記載の方法。
- 保持時間に基づいてイオンをグループ化するために、保持時間ウィンドウを選択することをさらに含む、請求項11に記載の方法。
- 頂点保持時間、ピーク幅、リフトオフ時間、およびタッチダウン時間の1つまたは複数に基づいて、クロマトグラフィピークプロファイルを比較することをさらに含む、請求項11に記載の方法。
- 液体クロマトグラフに導入される前に、混合物を消化することをさらに含む、請求項11に記載の方法。
- 1つまたは複数のイオングループの1つまたは複数に関連付けられたペプチドを同定することをさらに含む、請求項11に記載の方法。
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US57250304P | 2004-05-20 | 2004-05-20 | |
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PCT/US2005/017743 WO2005113830A2 (en) | 2004-05-20 | 2005-05-20 | System and method for grouping precursor and fragment ions using selected ion chromatograms |
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JP2007538261A JP2007538261A (ja) | 2007-12-27 |
JP4818270B2 true JP4818270B2 (ja) | 2011-11-16 |
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US (5) | US7800055B2 (ja) |
EP (1) | EP1766394B1 (ja) |
JP (1) | JP4818270B2 (ja) |
DE (1) | DE112005001143B4 (ja) |
GB (2) | GB0625397D0 (ja) |
WO (1) | WO2005113830A2 (ja) |
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DE112005001166B4 (de) * | 2004-05-20 | 2014-10-09 | Waters Technologies Corp. (N.D.Ges.D. Staates Delaware) | Verfahren und Vorrichtung zum Identifizieren von Proteinen in Gemischen |
US7800055B2 (en) * | 2004-05-20 | 2010-09-21 | Waters Technologies Corporation | System and method for grouping precursor and fragment ions using selected ion chromatograms |
JP5011283B2 (ja) * | 2005-06-03 | 2012-08-29 | ウオーターズ・テクノロジーズ・コーポレイシヨン | 化学分析のためのポリペプチド関連情報のカタログの発生および使用 |
WO2006133191A2 (en) * | 2005-06-03 | 2006-12-14 | Waters Investments Limited | Methods and apparatus for performing retention-time matching |
US8927925B2 (en) * | 2005-10-28 | 2015-01-06 | Cerno Bioscience Llc | Interactive method for identifying ions from mass spectral data |
JP4782579B2 (ja) * | 2006-02-15 | 2011-09-28 | 株式会社日立ハイテクノロジーズ | タンデム型質量分析システム及び方法 |
US9063162B2 (en) | 2006-05-26 | 2015-06-23 | Waters Technologies Corporation | Apparatus and method for performing mass spectroscopy |
EP2021789A4 (en) * | 2006-05-26 | 2010-10-20 | Waters Technologies Corp | DEVICE AND METHOD FOR IMPROVING MASS SPECTROSCOPY |
US8134121B2 (en) * | 2006-10-31 | 2012-03-13 | Shimadzu Corporation | Chromatographic mass spectrometer |
US8180581B2 (en) * | 2007-08-31 | 2012-05-15 | Dh Technologies Development Pte. Ltd. | Systems and methods for identifying correlated variables in large amounts of data |
US8073639B2 (en) * | 2007-08-31 | 2011-12-06 | Dh Technologies Development Pte. Ltd. | Method for identifying a convolved peak |
US9613787B2 (en) * | 2008-09-16 | 2017-04-04 | Shimadzu Corporation | Time-of-flight mass spectrometer for conducting high resolution mass analysis |
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US8835837B2 (en) | 2014-09-16 |
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US20120001066A1 (en) | 2012-01-05 |
EP1766394B1 (en) | 2020-09-09 |
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