Department of Analytical Chemistry, Faculty of Science, University of Granada, C/ Fuentenueva s/n, E-18071, Granada, Spain.
Department of Analytical Chemistry, Faculty of Science, University of Granada, C/ Fuentenueva s/n, E-18071, Granada, Spain.
J Chromatogr A. 2021 Mar 29;1641:461983. doi: 10.1016/j.chroma.2021.461983. Epub 2021 Feb 9.
One of the main causes for the sparse use of multivariate analytical methods in routine laboratory work is the dependency on the measuring instrument from which the analytical signal is acquired. This issue is especially critical in chromatographic equipment and results in limitations of their applicability. The solution to this problem is to obtain a standardized instrument-independent signal -or instrument-agnostic signal- regardless of the measuring instrument or of the state of the same instrument from which it has been acquired. The combined use of both internal and external standard series, allows us to have external and transferable references for the normalization of both the intensity and the position of each element of the data vector being arranged from the raw signal. From this information, a simple mathematical data treatment process is applied and instrument-agnostic signals can be secured. This paper describes and applies the proposed methodology to be followed for obtaining standardized instrumental fingerprints from two significant fractions of virgin olive oil (volatile organic compounds and triacylglycerols), obtained by gas chromatography coupled to mass spectrometry (GC-MS) and analysed with two temperature conditions (conventional and high-temperature, respectively). The results of both case studies show how the instrument-agnostic fingerprints obtained are coincidental, regardless of the state of the chromatographic system or the time of acquisition.
多元分析方法在常规实验室工作中应用较少的一个主要原因是其对分析信号获取的测量仪器的依赖性。这个问题在色谱设备中尤为突出，限制了其适用性。解决这个问题的方法是获得标准化的与仪器无关的信号，即与仪器无关的信号，而不考虑测量仪器或获取它的同一仪器的状态。同时使用内部和外部标准系列，允许我们为从原始信号排列的数据向量的每个元素的强度和位置进行归一化，提供外部和可转移的参考。根据这些信息，应用简单的数学数据处理过程，可以确保获得与仪器无关的信号。本文描述并应用了所提出的方法，以获得由气相色谱-质谱联用（GC-MS）获得的初榨橄榄油（挥发性有机化合物和三酰基甘油）两个重要馏分的标准化仪器指纹图谱，并分别在两种温度条件（常规和高温）下进行分析。这两个案例研究的结果表明，无论色谱系统的状态或采集时间如何，获得的与仪器无关的指纹图谱都是一致的。
