# Pacific Northwest Advanced Compound Identification Core

> **NIH NIH U2C** · BATTELLE PACIFIC NORTHWEST LABORATORIES · 2020 · $1,024,120

## Abstract

OVERALL SUMMARY
The capability to chemically identify thousands of metabolites and other chemicals in clinical samples will revolutionize
the search for environmental, dietary, and metabolic determinants of disease. By comparison to near-comprehensive genetic
information, comparatively little is understood of the totality of the human metabolome, largely due to insufficiencies in
molecular identification methods. Through innovations in computational chemistry and advanced ion mobility separations
coupled with mass spectrometry, we propose to overcome a significant, long standing obstacle in the field of metabolomics:
the absence of methods for accurate and comprehensive identification of metabolites without relying on data from analysis
of authentic chemical standards. A paradigm shift in metabolomics, we will use gas-phase molecular properties that can be
both accurately predicted computationally and consistently measured experimentally, and which can thus be used for
comprehensive identification of the metabolome without the need for authentic chemical standards. The outcomes of this
proposal directly advance the mission and goals of the NIH Common Fund by: (i) transforming metabolomics science by
enabling consideration of the totality of the human metabolome through optimized identification of currently unidentifiable
molecules, eventually reaching hundreds of thousands of molecules, and (ii) developing standardized computational tools
and analytical methods to increase the national capacity for biomedical researchers to identify metabolites quickly and
accurately. This work is significant because it enables comprehensive and confident chemical measurement of the
metabolome. This work is innovative because it utilizes an integrated quantum-chemistry and machine learning
computational pipeline to accurately predict physical-chemical properties of metabolites coupled to measurements.

## Key facts

- **NIH application ID:** 9968331
- **Project number:** 5U2CES030170-03
- **Recipient organization:** BATTELLE PACIFIC NORTHWEST LABORATORIES
- **Principal Investigator:** Thomas O Metz
- **Activity code:** U2C (R01, R21, SBIR, etc.)
- **Funding institute:** NIH
- **Fiscal year:** 2020
- **Award amount:** $1,024,120
- **Award type:** 5
- **Project period:** 2018-09-01 → 2022-06-30

## Primary source

NIH RePORTER: https://reporter.nih.gov/project-details/9968331

## Citation

> US National Institutes of Health, RePORTER application 9968331, Pacific Northwest Advanced Compound Identification Core (5U2CES030170-03). Retrieved via AI Analytics 2026-05-21 from https://api.ai-analytics.org/grant/nih/9968331. Licensed CC0.

---

*[NIH grants dataset](/datasets/nih-grants) · CC0 1.0*