科迈恩联合中检院向ASTM标准化协会提交仪器通用数据交换格式标准修订草案

       二极管阵列检测器（PDA）是液相色谱中重要的检测器类型之一。在多波长检测、化合物光谱检索、色谱峰纯度检查以及共洗脱峰分辨（如解卷积）等方面，LC-PDA所获得的光谱数据具有不可替代的应用价值。然而，与其他检测器的一维类型数据不同， PDA二维数据无法采用当前的ASTM E1947-98 (2009)标准所规定的检测器数据格式来描述和存储，导致基于PDA光谱的研究应用和数据交换受到了很大限制。

       基于NetCDF的ANDI标准仍将是未来很长一段时间内色谱分析领域受支持范围最广的国际标准。有鉴于此，科迈恩（北京）科技有限公司作为ASTM的企业成员，与中国食品药品检定研究院中药与民族药检定所，以及安捷伦科技（中国）有限公司一道，共同向ASTM协会分析数据技术委员会递交了关于修订ASTM E1947-98 (2009)标准的提案。在该提案中，我们提议在现行标准的基础上，增加对PDA数据格式的描述和定义章节，从而以最有效的方式实现如PDA等多维数据格式的国际标准化。

       该提案提交ASTM后，很快得到了ASTM E13.15技术委员会主席、美国国家标准技术研究院（NIST）Gary Kramer博士的回应。Kramer博士首先对提案内容表示认可，并详细介绍了ASTM E1947标准的历史以及所面临的问题，以及目前委员会正在拟定的AnIML标准的最新进展。最后，他表示拟将该修订提案作为ASTM E1947标准的附录内容，提交大会审议议程并进行投票。提案人也表示将积极参与ASTM相关技术委员会的标准制定活动，以及包括对即将实施的AnIML标准的持续关注。

标准草案修订章节说明

2.Revised and Supplementary Section

3.6 Definitions for the Photodiode-Array-detector Data Information Class — This refers to the information generated by the HPLC-PDA or UPLC-PDA data acquisition process. The data are then fed into various chemomeric algorithms such as peak processing, peak identification and purity calculation, or co-eluting peaks calibration, etc. Table 1 shows the column headers of the PDA raw date arrays. Fig. 1 illustrates the exact meanings of the data elements in this information class.

FIG. 1 PDA Raw Data Element Semantics

Table 1 PDA Raw-Data Information Class

3.6.1 pda-spectral-point-number — The value of pda-spectral-point-number is the first dimension of pda-raw-data (the second dimension is point-number), and also the dimension of (if present) pda-spectral-wavelength arrays. It should be set to zero if PDA raw data are absent.

3.6.2 pda-spectral-interval — The actual PDA spectral sampling interval used for the current run, given in the unit of wavelength, e.g. nanometer (nm). At this time, it is a fixed scanning interval. It should be set to zero if PDA raw data are absent.

3.6.3 pda-spectral-wavelength — A set of values in the dimension of pda-spectral-point-number, containing the wavelength value for each raw data z-axis value. The values are in the unit of wavelength, e.g. nanometer (nm).

3.6.3.1 discussion— The wavelength values are stored in ascending order, that is, from shortest to longest wavelength.

3.6.4 pda-raw-data — A set of values in the dimension of point-number multiplied by pda-spectral-point-number, containing the ordinate-values of PDA raw data. The values are in the unit of detector-unit, e.g. milli-absorbance unit (mAU). This is a required field for datasets containing PDA raw data.

3.6.4.1 discussion — The first dimension of this array is point-number, and the second dimension is pda-spectral-point-number, that is, it stores sequential spectral profiles at different sampling time-points in ascending order, as illustrated in Fig. 1.

3.6.5 pda-maximum-value — The maximum output value of the PDA detector, given in detector-unit. It is actually the maximum value in the pda-raw-data array. It is required for scaling data from the sending system to the receiving system.

3.6.6 pda-minimum-value— The minimum output value of the PDA detector, given in detector-unit. It is actually the minimum value in the pda-raw-data array. It is required for scaling data from the sending system to the receiving system.

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