کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5143257 | 1496475 | 2017 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Searching molecular structure databases using tandem MS data: are we there yet?
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موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی (عمومی)
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چکیده انگلیسی
Untargeted metabolomics experiments usually rely on tandem mass spectrometry (MS/MS) to identify the thousands of compounds in a complex sample. Spectral libraries used for identification are incomplete, and many metabolites remain unknown. There has been a recent development to replace spectral libraries by molecular structure databases when searching the MS/MS data of the unknown compound. Several tools have been developed for this task, including CFM-ID, MetFrag, MAGMa(+), FingerID and CSI:FingerID. These methods are already helpful for everyday metabolomics; with further advances, these methods can become indispensable tools for tomorrow's metabolomics. Here, I discuss several questions related to this task, such as: Why not wait for spectral libraries to grow sufficiently? Why evaluate methods outside their 'comfort zone'? Should we use prior information such as citation frequencies? And, ultimately: are we there yet?
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Current Opinion in Chemical Biology - Volume 36, February 2017, Pages 1-6
Journal: Current Opinion in Chemical Biology - Volume 36, February 2017, Pages 1-6
نویسندگان
Sebastian Böcker,