Christmann Mathias
Institute of Chemistry and Biochemistry, Freie Universität Berlin, Takustrasse 3, 14195 Berlin, Germany.
Org Lett. 2025 Jan 10;27(1):4-7. doi: 10.1021/acs.orglett.4c03458. Epub 2024 Dec 19.
A Python script for the systematic, high-throughput analysis of accurate mass data was developed and tested on more than 3000 Supporting Information (SI) PDFs from . For each SI file, quadruplets of molecular formula, measured ion, e.g., [M + Na], and reported calculated and found masses were extracted and analyzed. Interestingly, only 40% of the files containing readable accurate mass data were both internally consistent and in compliance with . The analysis revealed unexpected errors and provided actionable advice on how to improve data quality.
开发了一个用于准确质量数据的系统、高通量分析的Python脚本，并在来自……的3000多个补充信息（SI）PDF文件上进行了测试。对于每个SI文件，提取并分析分子式、测量离子（例如[M + Na]）的四元组以及报告的计算质量和实测质量。有趣的是，只有40%包含可读准确质量数据的文件在内部是一致的且符合……。该分析揭示了意外的错误，并提供了关于如何提高数据质量的可行建议。
