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日用化学工业（中英文）

日用化学工业（中英文） ›› 2025, Vol. 55 ›› Issue (11): 1486-1492.doi: 10.3969/j.issn.2097-2806.2025.11.015

• 分析与检测 • 上一篇    下一篇

化妆品中10种α-羟基酸物质的光谱识别方法研究

向健华1,2,宫旭1,芦丽1,3,*(),方方1,*(),冯有龙1,石心红2   

  1. 1.江苏省药品监督检验研究院， 江苏 南京 210019
    2.中国药科大学 中药学院， 江苏 南京 211198
    3.国家药品监督管理局化学药杂质谱重点实验室， 江苏 南京 210019
  • 收稿日期:2024-11-06 修回日期:2025-10-29 出版日期:2025-11-22 发布日期:2025-12-22
  • 基金资助:
    江苏省食品药品监督管理局药品监管科研计划项目(202314)

Spectroscopic identification of 10 α-hydroxy acid substances in cosmetics

Jianhua Xiang1,2,Xu Gong1,Li Lu1,3,*(),Fang Fang1,*(),Youlong Feng1,Xinhong Shi2   

  1. 1. Jiangsu Institute for Drug Control, Nanjing, Jiangsu 210019, China
    2. School of Traditional Chinese Medicine, China Pharmaceutical University, Nanjing, Jiangsu 211198, China
    3. Key Laboratory of Chemical Impurity Spectrometry, National Medical Products Administration, Nanjing, Jiangsu 210019, China
  • Received:2024-11-06 Revised:2025-10-29 Online:2025-11-22 Published:2025-12-22

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摘要：

建立了一种基于色谱相关光谱法的化妆品中10种α-羟基酸物质色谱峰的快速筛查识别方法。通过Labsolution软件对光谱数据进行数据处理和数据库管理，利用光谱相似度对色谱峰进行筛查识别，对相似度算法、光谱预处理、光谱相似度阈值以及时间窗大小进行考察与优化。实验结果表明，光谱数据经背景补偿和S-G平滑处理，光谱相似度阈值设为0.99，时间窗大小为2%时，选择夹角余弦法进行光谱相似度计算，可对化妆品中的10种α-羟基酸类物质进行快速准确的筛查和识别。对164批次化妆品中的10种α-羟基酸类物质进行筛查识别，准确率达93.90%~100.00%，平均识别准确率为97.80%，与仅靠保留时间识别10种α-羟基酸类物质色谱峰的方法相比，平均识别准确率提升了11.20%。该方法操作简单，准确度高，适用于HPLC-DAD法测定化妆品中10种α-羟基酸色谱峰的快速筛查和识别，并为化妆品中安全风险物质的HPLC-DAD-UV光谱数据库的建立提供技术支撑，该技术可推广应用于化学药品智能化鉴别、中药中非法添加违禁成分、食品中非法添加化学物质、滥用食品添加剂等领域的快速筛查。

关键词: α-羟基酸, HPLC-DAD-UV光谱数据库, 色谱相关光谱, 光谱预处理, 色谱峰归属

Abstract:

A chromatographic correlation spectroscopy method was developed for the rapid identification of 10 α-hydroxy acid substances in cosmetics. Spectral data processing and database management were performed using Labsolution software, with chromatographic peaks screened and identified through spectral similarity. The similarity algorithm, spectral preprocessing, spectral similarity threshold, and time window size were examined and optimised. Experimental results indicate that after background compensation and S-G smoothing of spectral data, setting the spectral similarity threshold to 0.99 and the time window size to 2%, and employing the cosine angle method for spectral similarity calculation, enables rapid and accurate screening and identification of the 10 α-hydroxy acid substances in cosmetics. Screening and identification of these 10 α-hydroxy acids in 164 cosmetic batches achieve an accuracy rate ranging from 93.90% to 100.00%, with an average accuracy of 97.80%. This represents an 11.20% improvement over methods relying solely on retention time for peak identification. This method is simple to operate and highly accurate, suitable for the rapid screening and identification of 10 α-hydroxy acid chromatographic peaks in cosmetics via HPLC-DAD. It provides technical support for establishing an HPLC-DAD-UV spectral database of safety-risk substances in cosmetics. This technology can be extended for rapid screening applications in areas such as intelligent chemical identification, detection of illicitly added prohibited substances in traditional Chinese medicines, identification of illegally added chemicals in foodstuffs, and monitoring of food additive misuse.

Key words: α-hydroxy acid, HPLC-DAD-UV spectral database, chromatographic correlation spectra, spectral preprocessing, chromatographic peak attribution

中图分类号: 

  • TQ658