Pre-processing in biochemometrics: correction for path-length and temperature effects of water in FTIR bio-spectroscopy by EMSC
Pre-processing in biochemometrics: correction for path-length and temperature effects of water in FTIR bio-spectroscopy by EMSC
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DOI：
10.1002/cem.1015
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发表时间：
2006-08-01
影响因子：
2.4
通讯作者：
Kohler, Achim
中科院分区：
文献类型：
--
作者：
Martens, Harald;Bruun, Susanne W.;Kohler, Achim
提出了“生物化学计量学”的概念。提出了用于简化高分辨率表型测定的方法，在多变量建模方法方面，以稳定FTIR生物光谱数据。对仪器光路中来自水蒸气和CO2的不相关气体贡献进行建模并去除，以避免必须等待N-2吹扫。水的红外光谱（IR）光谱随温度的变化描述在两个模型组件的光谱。这些加性水变化被量化并通过扩展乘法信号校正（EMSC）连同由于例如样品或仪器温度而引起的加性和乘法性质的各种物理信号变化一起沿着消除。根据EMSC模型参数预测样品温度。在不同温度下对纯水进行衰减全反射（ATR）测量的模型在独立的水样中以及在同一仪器的ATR晶体上生长和衰减的白色念珠菌的体内监测中成功地进行了测试。版权所有（c）2007约翰威利父子有限公司。
The term 'biochemometrics' is proposed. Methodology is presented for simplifying high-resolution phenotyping measurements, in terms of multivariate modelling methods in order to stabilise FTIR bio-spectroscopy data. Irrelevant gas contributions from water vapour and CO2 in the instrument light path are modelled and removed, in order to avoid having to wait for N-2 purging. Variations in the infrared spectroscopy (IR) spectrum of water with temperature are described in terms of two model component spectra. These additive water variations are quantified and eliminated by Extended Multiplicative Signal Correction (EMSC), along with various physical signal variations of additive and multiplicative nature due to, for example, sample or instrument temperature. Sample temperature is predicted from the EMSC model parameters. The models developed for Attenuated Total Reflection (ATR) measurements of pure water at different temperatures are tested successfully in independent water samples as well as in the in vivo monitoring of Candida albicans growing and decaying on the ATR crystal of the same instrument. Copyright (c) 2007 John Wiley & Sons, Ltd.