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+ | ===== Annotated Recurrent Unidentified Spectra (ARUS ) ===== | ||
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+ | To assist in the compound identification problem, the NIST Mass Spectrometry Data Center has developed a novel type of mass spectral library, one that includes all recurrent unidentified mass spectra in a material. Unlike traditional spectral libraries, which consist of reference spectra of known compounds derived from neat standards, these libraries are derived from recurring spectra of unknown identity in the target material itself, where spectra are extracted, clustered, and where possible annotated prior to entry into a library. Building the library itself follows a similar methodological procedure to the one described for libraries of neat compounds, though with a different set of spectrum and measurement annotation. | ||
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+ | In general, this type of library can be useful in many usual tasks of ‘omics studies (i) answering where, how often, and in what conditions certain ions are observed, (ii) assigning class ID for compounds not in current tandem mass spectral libraries or not commercially available, (iii) connecting samples in an unambiguous way for control-case studies or interlaboratory comparisons (each molecular feature is represented by a spectrum in the library). | ||
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+ | We provide eight spectral libraries of annotated recurring spectra found in //human urine// and //plasma// samples of sixteen different NIST reference materials (Table 1, pooled, 9 plasma SRMs and seven urine SRMs): | ||
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+ | **Table 1. NIST Human plasma, serum and urine Standard Reference Materials (SRM).** | ||
+ | ^Plasma ^SRM/ | ||
+ | | ::: | 1950| Metabolites in Frozen Human Plasma serum | | ||
+ | | ::: | 909c| Frozen Human Serum | | ||
+ | | ::: | 967a| Creatinine in Frozen Human Serum| | ||
+ | | ::: | 968e| Fat-Soluble Vitamins, Carotenoids, | ||
+ | | ::: | 971| Hormones in Frozen Human Serum| | ||
+ | | ::: | 972a| Vitamin D Metabolites in Frozen Human Serum| | ||
+ | | ::: | 1951c| Lipids in Frozen Human Serum| | ||
+ | | ::: | 3950| Vitamin B6 in Frozen Human Serum| | ||
+ | | ::: | 956d| Electrolytes in Frozen Human Serum| | ||
+ | ^Urine ^SRM/ | ||
+ | | ::: | 3667| Creatinine in Frozen Human Urine| | ||
+ | | ::: | 3671| Nicotine Metabolites in Human Urine (Frozen, 3 levels, 3671.1, 3671.2, 3671.3)| | ||
+ | | ::: | 3672| Organic Contaminants in Smokers' | ||
+ | | ::: | 3673| Organic Contaminants in Non-Smokers | | ||
+ | | ::: | 3674| Organic Contaminants in Fortified Smokers| | ||
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+ | Detailed information about these materials can be found at https:// | ||
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+ | The present libraries represent the third version of the original ones (Rapid Commun. Mass Spectrom. 2016, 30, 581–593 and Anal. Chem. 2019 91 (18), 12021-12029). It includes spectra that have not been identified by the NIST Tandem Mass Spectral Library. The spectral annotation is performed using our Hybrid Search. The following nomenclature was used for compound names in the library: // | ||
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+ | The libraries are offered “as is” and without warranty of any kind and are intended for research purposes only. | ||
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+ | <WRAP center 90%> | ||
+ | Download Readme file for help with installation and using these libraries: {{: | ||
+ | Download the Tab delimited text file {{: | ||
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+ | ^ Description ^ Download Link ^ | ||
+ | | Plasma, HCD, negative mode | {{: | ||
+ | | Plasma, HCD, positive mode | {{: | ||
+ | | Plasma, IT, negative mode | {{: | ||
+ | | Plasma, IT, positive mode | {{: | ||
+ | | Urine, HCD, negative mode | {{: | ||
+ | | Urine, HCD, positive mode | {{: | ||
+ | | Urine, IT, negative mode | {{: | ||
+ | | Urine, IT, positive mode | {{: | ||
+ | </ | ||
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