1 / 10

Evaluated Reference MS/MS Spectra Libraries

Evaluated Reference MS/MS Spectra Libraries. Current and Future NIST Programs. NIST/EPA/NIH Library of EI Mass Spectra. Archive Program Computer Assisted Evaluation. Search Program/Algorithms. NIST MS/MS Library. June 2005 - 5,191 Spectra 1,920 Precursor ions (incl. 292 Anions)

keiran
Download Presentation

Evaluated Reference MS/MS Spectra Libraries

An Image/Link below is provided (as is) to download presentation Download Policy: Content on the Website is provided to you AS IS for your information and personal use and may not be sold / licensed / shared on other websites without getting consent from its author. Content is provided to you AS IS for your information and personal use only. Download presentation by click this link. While downloading, if for some reason you are not able to download a presentation, the publisher may have deleted the file from their server. During download, if you can't get a presentation, the file might be deleted by the publisher.

E N D

Presentation Transcript

  1. Evaluated Reference MS/MS Spectra Libraries Current and Future NIST Programs

  2. NIST/EPA/NIH Library of EI Mass Spectra Archive ProgramComputer Assisted Evaluation Search Program/Algorithms

  3. NIST MS/MS Library • June 2005 - 5,191 Spectra • 1,920 Precursor ions (incl. 292 Anions) • From NIST, Contributors and literature • Ion trap, Triple Quad, … • New data structure/software • Energy and precursor ion variations • Evaluation/Search logic • Range of Energies (collision cell)

  4. Archive Program – MS/MS Mode

  5. Archive Program + MS Interpreter

  6. NIST MS Search Program – MS/MS Library Levels MW / Formula / Name / Conditions

  7. NIST Library of Peptide Ion Fragmentation Spectra • Peptide sequences are used to infer proteins – from protein digests • Derived from ‘Shotgun’ proteomics • Identifications originate from sequence-based search method • Human, Yeast, Selected Proteins, … • 90,000 Consensus spectra • Ion trap and qtof spectra (tof/tof soon) of ESI and MALDI generated ions

  8. Processing Pipeline • From Raw data to Identified Proteins • Complex series of data transformations • Peptide sequences are identified by matching m/z values against all possible sequences • Consensus spectra extracted from pipeline • New QA/QC methods • Library re-inserted to pipeline for faster, more reliable, more sensitive IDs

  9. Head to tail sample and reference spectra comparison Input list Query MS/MS Matching peptide and probability scores Reference spectrum and annotation

  10. Fragmentation depends on energy/time • FT-ICR • Lowest energies (SORI, IRMPD, SID, …) • Ion Trap • Allows multiple stages of fragmentation • Collision cell (Low E) • Dissociation increases with energy • PSD • Low energy, limited energy/time • Collision cell (High E) • Single collision, wide E distribution

More Related