二極管陣列檢測器（PDA）是液相色譜中重要的檢測器類型之一。在多波長檢測、化合物光譜檢索、色譜峰純度檢查以及共洗脫峰分辨（如解卷積）等方面，LC-PDA所獲得的光譜數(shù)據(jù)具有不可替代的應(yīng)用價值。然而，與其他檢測器的一維類型數(shù)據(jù)不同， PDA二維數(shù)據(jù)無法采用當(dāng)前的ASTM E1947-98 (2009)標(biāo)準(zhǔn)所規(guī)定的檢測器數(shù)據(jù)格式來描述和存儲，導(dǎo)致基于PDA光譜的研究應(yīng)用和數(shù)據(jù)交換受到了很大限制。

　　基于NetCDF的ANDI標(biāo)準(zhǔn)仍將是未來很長一段時間內(nèi)色譜分析領(lǐng)域受支持范圍最廣的國際標(biāo)準(zhǔn)。有鑒于此，科邁恩（北京）科技有限公司作為ASTM的企業(yè)成員，與中國食品藥品檢定研究院中藥與民族藥檢定所，以及安捷倫科技（中國）有限公司一道，共同向ASTM協(xié)會分析數(shù)據(jù)技術(shù)委員會遞交了關(guān)于修訂ASTM E1947-98 (2009)標(biāo)準(zhǔn)的提案。在該提案中，我們提議在現(xiàn)行標(biāo)準(zhǔn)的基礎(chǔ)上，增加對PDA數(shù)據(jù)格式的描述和定義章節(jié)，從而以最有效的方式實現(xiàn)如PDA等多維數(shù)據(jù)格式的國際標(biāo)準(zhǔn)化。

　　該提案提交ASTM后，很快得到了ASTM E13.15技術(shù)委員會主席、美國國家標(biāo)準(zhǔn)技術(shù)研究院（NIST）Gary Kramer博士的回應(yīng)。Kramer博士首先對提案內(nèi)容表示認(rèn)可，并詳細(xì)介紹了ASTM E1947標(biāo)準(zhǔn)的歷史以及所面臨的問題，以及目前委員會正在擬定的AnIML標(biāo)準(zhǔn)的最新進展。最后，他表示擬將該修訂提案作為ASTM E1947標(biāo)準(zhǔn)的附錄內(nèi)容，提交大會審議議程并進行投票。提案人也表示將積極參與ASTM相關(guān)技術(shù)委員會的標(biāo)準(zhǔn)制定活動，以及包括對即將實施的AnIML標(biāo)準(zhǔn)的持續(xù)關(guān)注。

標(biāo)準(zhǔn)草案修訂章節(jié)說明

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

Data Element NameDatatypeCategoryRequiredpda-spectral-point-numberdimensionC1?pda-spectral-intervalfloating-pointC1?pda-spectral-wavelengthfloat-arrayC1?pda-raw-datatwo-dimensional float-arrayC1?pda-maximum-valuefloating-pointC1?pda-minimum-valuefloating-pointC1?

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.