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Chemistry

Projects/Programs

Keyword

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Computational Biology: Comparison of Cell Image Segmentation Algorithms

Ongoing

The Problem: The initial project problem was to determine whether image analysis techniques existed (or could be developed by the ITL groups) which would assist in the automatic differentiation of the A10 and 3T3 cell lines. The larger problem at hand was to determine what factors (and interactions)

Computational Chemistry

Ongoing

Given the combinatorial possibilities for combining fundamental elements to create novel molecules, bench science experimentation is impractical as a wholesale means to discovery. By contrast, computational resources abound and thereby offer a possible alternative. However, this immense resource is

Connecting Thermodynamic and Dynamic Properties of Bulk and Confined Fluids

Ongoing

The dynamic properties of bulk fluids remain a challenge to predict. Predicting the dynamic properties of confined fluids represents a greater scientific and engineering challenge. Developing simple heuristics or even robust correlations will be helpful in developing and understanding technologies

Consistency Analysis and Uncertainty in ‘omic Data

Ongoing

‘Omics is increasingly moving out of the laboratory and towards use in industrial and commercial applications. For instance, in biomanufacturing, there is a need for quality control when developing biotherapeutics, which will almost certainly require a machine-learning classifier to separate

Continuing Support of Cement Manufacturing

Ongoing

NIST SRMs for Portland cement and related materials are the de facto world standards for validation of analytical methods for testing of cement for compliance with manufacturing specifications and for qualification of laboratories throughout the supply chain, including cement plants, construction

Cover of the ASME International Steam Tables for Industrial Use, Third Edition

Contributions to International Standards on the Properties of Water

Ongoing

Water is probably the most widely used industrial fluid and it is important to have internationally accepted standards for its properties. This information is crucial to the analysis and design of thermal power cycles, as well as for climate studies including the hydrosphere. (Here is a summary of

Data and Computational Tools for Advanced Materials Design: Structural Materials Applications - Cobalt Based Superalloys

Ongoing

The advanced materials design approach for a new class of γ/γ´ Co-based superalloys is predicated on establishing the essential processing-structure-property links that are imperative for optimizing the materials chemistry and processing parameters to achieve desired materials performance objectives

Density Functional Tight Binding Methods

Presently the study by quantum chemistry techniques of large (several thousands of atoms) molecular systems is limited by large computer time and space (memory, disk) requirements. The required time, memory, and disk space to solve the requisite equations typically increase exponentially with the

Development of Biomarker-based Systems for Cancer Detection and Therapy

Ongoing

Intended impact Although significant progress has been made in both the understanding and treatment of cancer during the last thirty years, it remains the second leading cause of death in the US. The cancer community has set a goal to eliminate cancer-related suffering and death by 2015. To achieve

Development of Enhanced mRNA Amplification Using Microfluidics

Ongoing

Intended Impact:Tissue samples frequently contain multiple cell types. New methods (e.g. laser capture microdissection) enable the segregation of small quantities of individual cells and cell types, but the current methods to analyze global gene expression do not provide highly efficient profiling

Development of Methods for Measurement of Vitamin D and its Metabolites in Foods, Fortified Foods, and Dietary Supplements

Ongoing

Vitamin D exists in two forms: vitamin D2 (ergocalciferol) and vitamin D3 (cholecalciferol). Vitamin D3 is produced in the body after sun exposure and is also the form used in most fortified foods. Dietary supplements may contain either vitamin D2 or D3. Measurement of vitamin D in foods and dietary

Development of Proteomics-Based Methods for Protein Quantification

Ongoing

Reference measurement procedures and standard reference materials help ensure that routine clinical assays provide accurate results across different laboratories and over time. Lists of such higher-order methods are published by the Joint Committee for Traceability in Laboratory Medicine (JCTLM)

Development of Reference Methods and Reference Materials for Proteins

Ongoing

Accuracy and comparability of clinical assays is essential for timely and accurate medical interventions. However, studies have shown that large variations in results can occur among routine clinical assays. A clinical comparison among 14 commercial assay platforms revealed more than 20-fold

Development of Reference Methods and Reference Materials for the Determination of Hormones in Human Serum

Ongoing

Steroid hormones and thyroid hormones serve an essential function by regulating gene transcription. Improving the accuracy of clinical assays for hormones will improve diagnoses and result in earlier treatments. Therefore, reference methods for the measurement of steroid and thyroid hormones have

Development of Reference Methods and Reference Materials for the Determination of Cardiac Troponin I in Human Serum

Ongoing

The clinical measurement of serum cardiac troponin I (cTnI) has become one of the most important tools in the diagnosis of acute myocardial infarction and myocardial damage. Unfortunately, considerable variability in clinical cTnI assay results is observed when comparing assays from different

Photograph of SRM 2669 Arsenic Species in Frozen Human Urine, with vials and desiccant packs, and labeled mylar bag.

Development of SRM 2669 for Accurate Assessment of Arsenic Exposure

Ongoing

Arsenic exposure in the U.S. population is an important part of the NHANES program conducted by CDC because dietary exposure to arsenic can cause serious health effects. A major challenge in the arsenic exposure assessment is that arsenic exists as various species in nature, and the toxicity of

Development of SRMs 2668 and 3668 for Accurate Assessment of Exposure to Toxic Elements and Anions

Completed

Toxic elements in the environment are a threat to public health and safety. Federal and state regulations have been issued to limit and abate the presence of toxic elements in the environment. The levels of toxic elements in the U.S. population are carefully monitored. NHANES is one of the federal

Dietary Supplement Laboratory Quality Assurance Program (DSQAP)

Ongoing

Approximately 75% of the U.S. population takes dietary supplements, including vitamins and mineral supplements, representing an annual expenditure of more than $20 billion. Regulations, driven by reported cases of inaccurate labeling, adulteration, contamination (with pesticides, heavy metals, or

Differential absorption LIDAR for the detection and quantification of greenhouse gases

Ongoing

The basic processes involved in elastic backscatter LIDAR are as follows. A laser source emits a pulse of light (typically a few nanoseconds), and as the pulse propagates, the photons interact with particles in the atmosphere. Some of these interactions, such as Mie and Rayleigh scattering, result

Digital PCR

Ongoing

With appropriately validated assays, digital polymerase chain reaction (dPCR) determines the number of DNA targets (copies) per reaction partition, without the need for a standard curve. Reaction partitions can be in the form of fixed chambers in a microfluidic device, referred to as chamber digital

DNA Profiling Standard Reference Materials

Ongoing

Intended impact This work was designed to provide materials that forensic laboratories being assessed under the FBI DNA Quality Assurance Standard can comply with as stated, "The laboratory shall check its DNA procedures annually or whenever substantial changes are made to the protocol(s) against an

Ecogenotoxicity Measurements of Nanoparticles

Ongoing

Intended ImpactUnderstanding the potential environmental fate of NPs has direct implications to the US economy, as potential environmental and human health impacts of NPs is one of the main factors slowing the commercialization of this technology. Reducing the uncertainty regarding the environmental

Effect of Partial Charge Calculation Method on Adsorption Thermodynamics in Metal-organic Frameworks

Ongoing

Electrostatic interactions are an important contribution to the interatomic or intermolecular potential energy in any system, whether homogeneous (bulk phase) or heterogeneous (fluid and confining material or multiple fluid phases). This is particularly true for heterogeneous systems in which the

Electrochemistry

Ongoing

Operando Measurements Measurements of the structure and dynamics of metal-electrolyte interfaces are essential for understanding mechanisms of electrocatalysis and electrodeposition that are key to optimization of materials processing and utilization in wet chemical environments. Our measurement

Electron Ionization Library Component of the NIST/EPA/NIH Mass Spectral Library and NIST GC Retention Index Database

Ongoing

Intended Impact The speed and accuracy of chemical analyses are vital issues in many areas. Monitoring for explosives, drugs (both legal and illegal), chemical weapons, pollutants, petrochemical processing, food contamination, and health/disease status biomarkers is a challenge with a high reward in

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