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importance in chemical analysis, mass spectrometry still lacks theories that can provide computational predictions useful to the analyst. Mass spectrometry encompasses a variety of experimental techniques
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, robotics), cyberinfrastructure (e.g., databases, high-performance computing, collaboration tools), and humans (e.g., scientists, engineers, students, managers). The recent interest in Explainable AI (XAI
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, or techniques that will speed up analysis times, provide increased information to the chemist, and/or simplify data interpretation while enhancing data quality. One of the goals of the forensic program at NIST is
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absorption fine structure), development of data-analysis approaches and computer software for simultaneous structural refinements using multiple types of data combined with ab initio theoretical modeling
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, toxicology, statistics, and computer programming are applicable. key words Forensics; Forensic Science; Toxicology; Statistics; Mass Spectrometry; Drugs; Chemometrics; Analytical Chemistry Eligibility
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NIST only participates in the February and August reviews. Co-advisor: Dr. Angela Stelson, S-parameters calibration lead. Commercial acoustic spectroscopy is stuck below 300 MHz, which limits our understanding of materials. For communications technology, the lack of acoustic data limits the...
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variables. Computer-controlled equipment is available for alternating-current magnetic-susceptibility measurements as a function of frequency, temperature, and magnetic field. An automated vibrating sample
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, (2) interpretation of experimental spectra, (3) development of semi-empirical methods, (4) studies of reactivity indices, (5) computational electrochemistry, and (6) chemical informatics. The explosion
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applications, the sensitivity of cryogenic instrumentation far surpasses that of conventional room temperature electronics. Consequently, NIST has a large program to develop detectors that operate
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of the constraints on sequencing (read length, depth), and informatics (e.g., database composition, algorithm biases). Proposals should address these challenges with strategies to evaluate the metagenomic