William Kew

Increased confidence, coverage, and characterization of organic matter through online liquid chromatography hybrid FT-Orbitrap-21T ICR mass spectrometry

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

William Kew

Direct infusion (DI) mass spectrometry analysis of organic matter (OM) is one of EMSL’s primary workflows. It is a powerful and popular means to characterize complex environmental samples. However,…

Developing automatic gain control for organic matter analyses by FTICR-MS

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Kevin Zemaitis

Three commercial FTICR-MS instruments (Bruker; 7T, 12T, and 15T) routinely support organic matter (OM) analyses in EMSL. Generally speaking, the quality of data produced is inherently linked to the…

Development of nanospray desorption electrospray ionization with sample imprinting as a tool to characterize microbial and below-ground interfaces

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Christopher Anderton

Mass spectrometry imaging (MSI) is a well-established strategy to observe spatial molecular-level information. However, the vacuum associated with many imaging modalities do not allow for the…

Expanding metabolomics sample preparation with new desalting protocols for enhanced molecular coverage

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

William Kew

Metabolomics workflows are a cornerstone of EMSL’s user program. Routinely, samples are received which are rich in inorganic components such as salts, trace metals, and minerals. These ‘salts’ impede…

Advanced 21T FTICR MS instrumentation and methods for functional proteomics

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

William Kew

The 21T FTICR-MS at the EMSL provides extremely high mass accuracy and resolution enabling superior depth of characterization for natural organic matter and intact mass measurement of denatured…

Online, real-time instrument parameter optimization for FT-ICR mass spectrometry

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

William Kew

Optimal and efficient use of FT-ICR mass spectrometers is a critical step to high-throughput and automated analyses, as well as for ensuring the highest fidelity of data and scientific rigor. This…

A User Interface Framework for Rigorous and Automated NMR Metabolomics Workflows

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Robert Young

NMR is powerful tool to study complex systems due to its non-destructive, quantitative, and global profiling capability making it an indispensable part of metabolomics research. EMSL's NMR…

Development and evaluation of low-temperature plasma (LTP) for organic matter and aerosol analyses by FTICR mass spectrometry

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Kevin Zemaitis

The analyses of various forms of organic matter (OM) and secondary organic aerosols (SOA) by high-resolution mass spectrometry (e.g., FTICR MS) has found great utility in broadly characterizing…

Understanding Biases in Natural Organic Matter FTICR Mass Spectrometry to More
Accurately Model Complex Environmental Systems

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Rosalie Chu

Characterization of natural organic matter (NOM) by direct infusion (DI) Fourier transform mass spectrometry (FTMS) yields rich and complex information about environmental systems. However, the…

Acquisition-Time Quality Control Workflow for FT-ICR MS Complex Mixture Analysis

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Yuri Eberlim de Corilo

High throughput complex mixture analysis is hindered by challenges in automating data acquisition, namely ensuring that the data generated is of consistently high quality as required for automatic…

Mineralogy exerts control on organic molecules zonal structuring and reordering

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Odeta Qafoku

Organic C preservation in soil environments is predominantly driven by organic matter: soil mineral interactions. Yet, mechanistic uncertainties remain, namely how spatial variation in mineralogy…

Omics Analysis Portal: A Centralized Platform for Analysis, Integration & Visualization Applications

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Lisa Bramer

There are many scientific discoveries pertinent to DOE-BER that are waiting to emerge from high-throughput biological data, which are now being generated at an unprecedented rate. Analysis of these…

Tracing rhizosphere carbon exchange processes and nutrient interactions

Lead Institution

Michigan State University

Principal Investigator

James Moran

Rhizodeposition represents the largest flux of photosynthetically derived organic matter into soil for most terrestrial systems and, in so doing, serves as a major point of connection between…

Extractions of Soil Organic Matter Using High Temperature and Pressure by Way of Commercial Espresso Machine

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Jason Toyoda

Soil contains one of the largest carbon pools on earth in the form of organic matter, which is a highly complex mixture. Characterization of organic matter can inform biogeochemical processes…

Molecular level characterization of wildfire aerosol induced changes to plant health and value

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

William Kew

The potential impacts of wildfire smoke on plant health and value are of increasing concern, due both to increasing awareness, and more frequent wildfire events. Wildfires produce substantial amounts…

Identifying and Quantifying Sources of Variability in FTICR

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Allison Thompson

Many EMSL users are requesting Fourier transform ion cyclotron resonance (FTICR) soil organic matter (SOM) data. However, there are many circumstances where results are unexpected and experts…

Beam ionization: who gets the charge and why do some get broken up about it?

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Christopher Anderton

Beam ionization is the key method for directly probing samples for in situ chemical analysis. We aim to understand the mechanisms of small molecule desorption and ionization from different substrates…

MICROBES PERSIST: SYSTEMS BIOLOGY OF THE SOIL MICROBIOME

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Ljiljana Pasa-Tolic

Soils store more carbon than the atmosphere and biosphere combined, yet the mechanisms that regulate soil C remain elusive. While plant roots are the initial source of carbon (C) that enters…

High Confidence Characterization of Organohalogen & Organometallic Compounds by Orthogonal LC-ICP and LC-HR Mass Spectrometry

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Yuri Eberlim de Corilo

Interactions between metals, halogens, and other elements are critical regulators of organic matter transport, persistence, and toxicity. Still, they remain poorly characterized due to the samples&…

Electrochemical 19F Labelling of Technical Lignin for Enhanced NMR Analysis

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Robert Young

Nuclear Magnetic Resonance (NMR) is a powerful tool to analyze the structure of lignin, however the complexity of this natural mixture hinders interpretation due to substantial signal overlap in…

Centralized Metabolomics Molecular Reference Database

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Yuri Eberlim de Corilo

Reference databases, both in-silico and molecular standard-based, are vital components in all metabolomics data annotation workflows. However, these databases are often decentralized or have…

Software Development for High-Resolution Mass Spectrometry Analysis of Small Molecules: Enabling High-Throughput, Reproducible Data Processing and Annotation.

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Yuri Eberlim de Corilo

Modern high-resolution mass spectrometry has dramatically increased the volume (distinct analytical techniques and polarity modes) and quality (higher resolving power, dynamic range, mass error…

The secret life of plants: intact protein mass spectrometry imaging by nanospray desorption electrospray ionization (nanoDESI)

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Kevin Zemaitis

Intact protein mass spectrometry imaging (MSI) is a niche field of study which combines the specificity of mass spectrometry (MS) with the capabilities of visualization as in microscopy. Proteomics…

Chromatographic Approaches for Functional Natural Organic Matter Characterization

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Kent Bloodsworth

Electrospray ionization (ESI), coupled to high resolution Fourier transform ion cyclotron resonance mass spectrometry (FTICR-MS), is the de facto standard for complex natural mixture analysis. Our…

Isotope ratio measurements for chemical provenance determination

Lead Institution

Michigan State University

Principal Investigator

James Moran

At its core, stable isotope analysis is a well-established technique for supporting chemical forensic attribution efforts. Here, we seek to employ non-traditional isotope methods by leveraging…

Position-specific stable isotope analysis for elucidating provenance and fate of organic matter

Lead Institution

Michigan State University

Principal Investigator

James Moran

The EMSL 21T FTICR MS is amongst the highest mass resolution of any mass spec ever developed (> 6M at m/z 700 (Shaw et al., 2016)). We seek to provide a proof of concept that suitable stability…

Microbes persist: Systems biology of the soil microbiome

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Ljiljana Pasa-Tolic

Microorganisms play key roles in soil carbon turnover and stabilization of persistent organic matter via their metabolic activities, cellular biochemistry, and extracellular products. Microbial…

Development of a nano-desorption atmospheric pressure photoionization (nano-DAPPI) advanced mass spectrometry platform

Lead Institution

Environmental Molecular Sciences Laboratory

Principal Investigator

Swarup China

Natural organic matter from atmospheric aerosol and soil consist of complex molecules with range of polar and non-polar compounds. Previously EMSL developed a unique platform, nano-desorption…

Semi-Automated NMR Metabolite Identification via Machine Learning

Lead Institution

Pacific Northwest National Laboratory

Principal Investigator

Javier Flores

Current EMSL metabolomics capabilities enable automated Nuclear Magnetic Resonance (NMR) data acquisition, yet downstream processing of these data is manually intensive and time-consuming. The…

Projects