Calibration transfer via filter learning

• Published in: Analytica chimica acta 2024-04, Vol.1298, p.342404-342404, Article 342404
• Main Authors: Xie, Zhonghao, Chen, Xiaojing, Roger, Jean-Michel, Ali, Shujat, Huang, Guangzao, Shi, Wen
• Format: Article
• Language: English
• Subjects: Calibration transfer; Filter learning; FIR; Instrument standardization; Life Sciences; PDS
• ISSN: 0003-2670; 1873-4324
• DOI: 10.1016/j.aca.2024.342404

Calibration transfer is an essential activity in analytical chemistry in order to avoid a complete recalibration. Currently, the most popular calibration transfer methods, such as piecewise direct standardization and dynamic orthogonal projection, require a certain amount of standard or reference samples to guarantee their effectiveness. To achieve higher efficiency, it is desirable to perform the transfer with as few reference samples as possible. To this end, we propose a new calibration transfer method by using a calibration database from a master instrument (source domain) and only one spectrum with known properties from a slave instrument (target domain). We first generate a counterpart of this spectrum in the source domain by a multivariate Gaussian kernel. Then, we train a filter to make the response function of the slave instrument equivalent to that of the master instrument. To avoid the need for labels from the target domain, we also propose an unsupervised way to implement our method. Compared with several state-of-the-art methods, the results on one simulated dataset and two real-world datasets demonstrate the effectiveness of our method. Traditionally, the demand for certain amounts of reference samples during calibration transfer is cumbersome. Our approach, which requires only one reference sample, makes the transfer process simple and fast. In addition, we provide an alternative for performing unsupervised calibration transfer. As such, the proposed method is a promising tool for calibration transfer. [Display omitted] •A new calibration transfer method is introduced, which requires only one spectrum from target domain.•The calibration transfer method can be conducted in an unsupervised way.•A multivariate Gaussian kernel is introduced to generate a virtual sample in source domain.•Results from simulated and real-world datasets demonstrate the effectiveness of our method.