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1. 发明申请

US20130221222A1 VIBRATIONAL SPECTROSCOPY FOR QUANTITATIVE MEASUREMENT OF ANALYTES 有权
标题翻译：用于分析测量的振动光谱
公开(公告)号：US20130221222A1
公开(公告)日：2013-08-29
申请号：US13404868
申请日：2012-02-24
申请人： Carlos R. Baiz , Kevin C. Jones , Andrei Tokmakoff
发明人： Carlos R. Baiz , Kevin C. Jones , Andrei Tokmakoff
IPC分类号： G01J5/02
CPC分类号： G01N21/35 , G01N21/3577 , G01N21/636 , G01N2201/1293 , G06F19/10
摘要： The present invention relates to systems and methods for the determination of the secondary structure composition of proteins using coherent two-dimensional infrared (2DIR) spectroscopy of backbone amide I vibrations (1580-1720 cm−1). Fractions of α-helix, β-sheet, and unassigned regions in globular proteins were determined by singular value decomposition using basis spectra from sixteen commercially-available proteins with known crystal structures. Preferred methods included removing each protein from the set and comparing the predicted composition against the crystal structure. The root-mean-squared (RMS) errors of the predicted secondary structure compositions were found to be 7.9% for α-helix, 5.5% for β-sheet, and 7.6% for unassigned regions. The structure analysis can also be performed using one-dimensional absorption spectra and the RMS errors are compared with those obtained from 2DIR.
摘要翻译：本发明涉及使用主链酰胺I振动（1580-1720cm-1）的相干二维红外（2DIR）光谱测定蛋白质的二级结构组成的系统和方法。通过使用具有已知晶体结构的十六种市售蛋白质的基础光谱，通过奇异值分解来确定球形蛋白质中α-螺旋，β-折叠和未分配区域的部分。优选的方法包括从组中除去每种蛋白质并将预测的组合物与晶体结构进行比较。发现预测的二级结构组合物的均方根（RMS）误差为α-螺旋7.9％，β-折射率为5.5％，未分配区域为7.6％。也可以使用一维吸收光谱进行结构分析，并将RMS误差与从2DIR获得的RMS误差进行比较。

2. 发明授权

US09222881B2 Vibrational spectroscopy for quantitative measurement of analytes 有权
标题翻译：用于定量测量分析物的振动光谱
公开(公告)号：US09222881B2
公开(公告)日：2015-12-29
申请号：US13404868
申请日：2012-02-24
申请人： Carlos R. Baiz , Kevin C. Jones , Andrei Tokmakoff
发明人： Carlos R. Baiz , Kevin C. Jones , Andrei Tokmakoff
IPC分类号： G06F19/10 , G01N21/35 , G01N21/63 , G01N21/3577
CPC分类号： G01N21/35 , G01N21/3577 , G01N21/636 , G01N2201/1293 , G06F19/10
摘要： The present invention relates to systems and methods for the determination of the secondary structure composition of proteins using coherent two-dimensional infrared (2DIR) spectroscopy of backbone amide I vibrations (1580-1720 cm−1). Fractions of α-helix, β-sheet, and unassigned regions in globular proteins were determined by singular value decomposition using basis spectra from sixteen commercially-available proteins with known crystal structures. Preferred methods included removing each protein from the set and comparing the predicted composition against the crystal structure. The root-mean-squared (RMS) errors of the predicted secondary structure compositions were found to be 7.9% for α-helix, 5.5% for β-sheet, and 7.6% for unassigned regions. The structure analysis can also be performed using one-dimensional absorption spectra and the RMS errors are compared with those obtained from 2DIR.
摘要翻译：本发明涉及使用主链酰胺I振动（1580-1720cm-1）的相干二维红外（2DIR）光谱测定蛋白质的二级结构组成的系统和方法。通过使用具有已知晶体结构的十六种市售蛋白质的基础光谱，通过奇异值分解来确定球形蛋白质中的α-螺旋，β-骨架和未分配区域的部分。优选的方法包括从组中除去每种蛋白质并将预测的组合物与晶体结构进行比较。发现预测的二级结构组成的均方根误差（RMS）误差为α-螺旋7.9％，未分配区域分别为5.5％和7.6％。也可以使用一维吸收光谱进行结构分析，并将RMS误差与从2DIR获得的RMS误差进行比较。

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