对NIST保留指数数据库可靠性的批判性评估,并提供具体的例子
Dmitriy D Matyushin1, Anastasia E Karnaeva2, Anastasia Yu Sholokhova1
1A.N. Frumkin Institute of Physical Chemistry and Electrochemistry, Russian Academy of Sciences, 31 Leninsky Prospect, Moscow, GSP-1, 119071, Russia.
美国国家安全研究所的保留指数数据库包含诸如伊米达 (imidazole) 等化合物的许多错误条目. 这些超过100个单位的错误来自未经证实的样本,重复的数据或在气色谱-质谱分析中错误识别的组件.
科学领域:
- 分析化学 分析化学
- 染色体学 染色体学 是一种染色体学.
背景情况:
- 美国国家安全研究所的保留指数数据库是气体染色体质谱学 (GC-MS) 的关键资源.
- 在数据库中,同一个化合物通常存在多个独立的条目.
研究的目的:
- 调查NIST数据库中保留指数值的可靠性.
- 识别和分析特定化合物错误数据的实例.
主要方法:
- 通过在不同条件下的独立测量来验证保留指数值.
- 使用核磁共振 (NMR) 和质谱 (MS) 的结构确认.
- 分析数据采集方法,包括样本来源和识别技术.
主要成果:
- 对伊米达和其他四种含的异环化合物确定了多个错误的保留指数 (>100单位错误) 条目.
- 证明了一些"独立"的值是从二次源或相同的初级源的重复.
- 突出了数据完整性的问题,例如使用未经证实的标准或错误识别的混合物组件.
结论:
- 在NIST保留索引数据库中存在重大可靠性问题.
- 错误的普遍性表明数据编译和验证存在系统性问题.
- 暗示了改善数据准确性和防止未来错误的建议.
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