论文标题

基于图的校准转移

Graph-based calibration transfer

论文作者

Nikzad-Langerodi, Ramin, Sobieczky, Florian

论文摘要

在过去的几十年中,将校准从主要仪器(即校准转移(CT))转移到辅助仪器(即校准转移(CT))的问题。当前最新的(SOA)方法(如(分段)直接标准化时,当可用的转移标准都可以很好地表现出色。但是,与校准样品共享相似(光谱)功能的稳定校准标准并不总是可用。为了启用具有任意校准标准的CT,我们提出了一种新型的CT技术,该技术采用了部分最小二乘物(PLS)目标的多种正则化。特别是,我们的方法强制执行在主要校准模型的潜在可变空间中(几乎)(几乎)在初级和辅助仪器上测量的校准标准。因此,我们的方法隐式地消除了X的预测方向上的设备间变化,这与大多数采用了对输入数据的明确预处理的最新技术形成对比。我们使用NBS玻璃标准光谱进行仪器标准化测试了众所周知的玉米基准数据集,并将结果与​​当前的SOA方法进行了比较。

The problem of transferring calibrations from a primary to a secondary instrument, i.e. calibration transfer (CT), has been a matter of considerable research in chemometrics over the past decades. Current state-of-the-art (SoA) methods like (piecewise) direct standardization perform well when suitable transfer standards are available. However, stable calibration standards that share similar (spectral) features with the calibration samples are not always available. Towards enabling CT with arbitrary calibration standards, we propose a novel CT technique that employs manifold regularization of the partial least squares (PLS) objective. In particular, our method enforces that calibration standards, measured on primary and secondary instruments, have (nearly) invariant projections in the latent variable space of the primary calibration model. Thereby, our approach implicitly removes inter-device variation in the predictive directions of X which is in contrast to most state-of-the-art techniques that employ explicit pre-processing of the input data. We test our approach on the well-known corn benchmark data set employing the NBS glass standard spectra for instrument standardization and compare the results with current SoA methods.

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