chemdata:arus

Libraries for Urine Analysis

Annotated Recurrent Unidentified Spectra (ARUS )

We provide four spectral libraries of annotated recurring spectra found in urine samples of seven different NIST reference materials (pooled):

  • 3667 Creatinine in Frozen Human Urine
  • 3671 Nicotine Metabolites in Human Urine (Frozen, 3671.1, 3671.2, 3671.3)
  • 3672 Organic Contaminants in Smokers' Urine (Frozen)
  • 3673 Organic Contaminants in Non-Smokers
  • 3674 Organic Contaminants in Fortified Smokers

Detailed information about these materials can be found at https://www.nist.gov/srm and the corresponding Certificate of Analysis.

These libraries include spectra that have not been identified by the NIST tandem mass spectral library. The spectral annotation is performed using our Hybrid Search method. The following nomenclature was used for compound names in the library: Name_Adduct Type_Score_DeltaMasss_Formula_LibID, where Name, DeltaMass, Score and Formula are derived from the best hit in a hybrid search. LibID is a sequential number assigned to spectra in the archive. In case of not matching, known-unknown, ‘Names’ were simply given as cluster numbers. The Hybrid match score is also shown. Nreps in the comment field gives the number of original spectra used to make the consensus spectrum/total spectra found along with collision energy. Among other uses, these libraries are intended to assist users with making identifications of compounds in urine that are not included in the NIST 17 library. In particular, users interested in metabolomics may find the libraries useful for connecting samples in an unambiguous way in control-case studies or inter-laboratory comparisons. Libraries include positive and negative ion modes. Separate libraries are given for fragmentation by collision cell (HCD) and ion trap, all at high mass accuracy. The name of the library gives the material and fragmentation conditions. These libraries can be searched using the NISTMS.EXE program (NIST 17 version is available for download from this website, earlier versions should work too). Searching any of these spectra against the NIST 17 Tandem Library should find the matching NIST 17 compounds – though scores may differ slightly. Furthermore, it will show which product ions were ‘shifted’ by DeltaMass, which assists in making more details identifications.

The libraries are offered “as is” and without warranty of any kind and are intended for research purposes only:

Instrument Charge Download Link
HCD neg urine_hcd_neg_rec.zip (97.95 MiB)
HCD pos urine_hcd_pos_rec.zip (400.93 MiB)
Ion Trap neg urine_HR_it_neg_rec.zip (25.87 MiB)
Ion Trap pos urine_HR_it_pos_rec.zip (35.13 MiB)
chemdata/arus.txt · Last modified: 2018/11/02 10:57 (external edit)

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