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NASA NTRS2006

Mineralogy and Petrology of COMET WILD2 Nucleus Samples

The sample return capsule of the Stardust spacecraft will be recovered in northern Utah on January 15, 2006, and under nominal conditions it will be delivered to the new Stardust Curation Laboratory at the Johnson Space Center two days later. Within the first week we plan to begin the harvesting of aerogel cells, and the comet nucleus samples they contain for detailed analysis. By the time of the LPSC meeting we will have been analyzing selected removed grains for more than one month. This presentation will present the first results from the mineralogical and petrological analyses that will have been performed.

Zolensky, Michael↗
DOE OSTI2022

Training data selection for accuracy and transferability of interatomic potentials

Abstract Advances in machine learning (ML) have enabled the development of interatomic potentials that promise the accuracy of first principles methods and the low-cost, parallel efficiency of empirical potentials. However, ML-based potentials struggle to achieve transferability, i.e., provide consistent accuracy across configurations that differ from those used during training. In order to realize the promise of ML-based potentials, systematic and scalable approaches to generate diverse training sets need to be developed. This work creates a diverse training set for tungsten in an automated manner using an entropy optimization approach. Subsequently, multiple polynomial and neural network potentials are trained on the entropy-optimized dataset. A corresponding set of potentials are trained on an expert-curated dataset for tungsten for comparison. The models trained to the entropy-optimized data exhibited superior transferability compared to the expert-curated models. Furthermore, the models trained to the expert-curated set exhibited a significant decrease in performance when evaluated on out-of-sample configurations.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Development of Low-Cost Micromanipulation Systems for Small Extraterrestrial Samples

The analysis of microscale to mm-scale astromaterials often involves the transfer of samples from storage or collection substrates to analytical substrates. These transfers are accomplished by hand (via tweezers or fine-tipped needles) or by utilizing micromanipulation instruments. Freehand manipulation of small particles is extremely challenging due to involuntary hand tremors on the order of 100μm and due to the triboelectric charging induced by frequent contact between the manipulation tool and the support substrate. Months or years of practice may be required before an investigator develops the necessary experience to confidently transfer a 10-20μm particle in this manner. Handling even mm-sized particles with fine-tipped tweezers can be challenging, due to the inability to precisely control the force with which grains are being held. Mechanical, hydraulic, and motorized/electrical micromanipulators enable the precise handling of microscale samples and are often utilized in laboratories where frequent small sample preparation is required. However, the price of such instruments (~ $10,000 to $100,000) makes them cost-prohibitive for some institutions. Graduate students or early-career scientists interested in conducting research on interplanetary dust particles, Itokawa particles returned by Hayabusa, or future samples returned by OSIRIS-REx or Hayabusa2 may experience difficulty in justifying the expense of a micromanipulator to their advisors or principle investigators. Johnson Space Center’s Astromaterials Acquisition and Curation Office and the Lunar and Planetary Institute conduct annual training for early career scientists and for investigators that require experience with handling of small extraterrestrial samples. In support of this training, we have been developing low-cost mechanical alternatives to expensive micromanipulators that training participants can implement in their respective facilities.

Snead, Christopher J.↗
NASA NTRSDate not supplied

Requesting Antarctic Meteorite Samples for Research

The U.S. Antarctic meteorite program began in the 1970’s and has provided more than 24,000 samples. The program is based on a three agency agreement between NASA, the National Science Foundation, and the Smithsonian Institution. The collection, stored at the Johnson Space Center and the Smithsonian, is one of the largest collections of meteorites in the world and features samples from the moon, Mars, asteroids, and material from the early solar system. A brief overview of the collection shows it contains 92.2% ordinary chondrites (7205 H, 9126 L, 3890 LL, 146 enstatite, 30 R chondrites, 3.2% (973) carbonaceous chondrites, 3.7% (560) achondrites (1.7% HED), 118 irons, 27 pallasites, 41 mesosiderites, as well as many puzzling, ungrouped meteorites. JSC has sent splits of over 20,000 meteorite samples to more than 500 scientists around the world since 1977. After the meteorites are collected in Antarctica, they are shipped frozen to JSC in Houston, TX, arriving in April following the field season. The Astromaterials Curation Office at JSC is responsible for: - providing supplies and tools for the field team. - receiving the frozen meteorites. - staging: repackaging and changing the samples’ field identification numbers with official names. - submitting the names to the Nomenclature Committee of the Meteoritical Society for approval as new meteorites. - providing storage and handling of the meteorites in a class 10,000 clean room. - initial processing: weighing, measuring, describing, and photographing the sample and providing a chip for classification to the Smithsonian Institution staff. - the issuing of two newsletters per year, announcing hundreds of new meteorites. - the handling of requests from the scientific community and the allocation of those requests that are approved. - making petrographic thin and thick sections for the JSC library and scientific investigators. - maintaining the meteorite database with more than 76,000 sample splits.

C.E. Satterwhite↗
NASA NTRS2016

NASA Johnson Space Center's Planetary Sample Analysis and Mission Science (PSAMS) Laboratory: A National Facility for Planetary Research

NASA Johnson Space Center's (JSC's) Astromaterials Research and Exploration Science (ARES) Division, part of the Exploration Integration and Science Directorate, houses a unique combination of laboratories and other assets for conducting cutting edge planetary research. These facilities have been accessed for decades by outside scientists, most at no cost and on an informal basis. ARES has thus provided substantial leverage to many past and ongoing science projects at the national and international level. Here we propose to formalize that support via an ARES/JSC Plane-tary Sample Analysis and Mission Science Laboratory (PSAMS Lab). We maintain three major research capa-bilities: astromaterial sample analysis, planetary process simulation, and robotic-mission analog research. ARES scientists also support planning for eventual human ex-ploration missions, including astronaut geological training. We outline our facility's capabilities and its potential service to the community at large which, taken together with longstanding ARES experience and expertise in curation and in applied mission science, enable multi-disciplinary planetary research possible at no other institution. Comprehensive campaigns incorporating sample data, experimental constraints, and mission science data can be conducted under one roof.

Draper, D. S.↗
DOE OSTI2021

Improved Microbial Community Characterization of 16S rRNA via Metagenome Hybridization Capture Enrichment

Environmental microbial diversity is often investigated from a molecular perspective using 16S ribosomal RNA (rRNA) gene amplicons and shotgun metagenomics. While amplicon methods are fast, low-cost, and have curated reference databases, they can suffer from amplification bias and are limited in genomic scope. In contrast, shotgun metagenomic methods sample more genomic regions with fewer sequence acquisition biases, but are much more expensive (even with moderate sequencing depth) and computationally challenging. Here, we develop a set of 16S rRNA sequence capture baits that offer a potential middle ground with the advantages from both approaches for investigating microbial communities. These baits cover the diversity of all 16S rRNA sequences available in the Greengenes (v. 13.5) database, with no sequence having <78% sequence identity to at least one bait for all segments of 16S. The use of our baits provide comparable results to 16S amplicon libraries and shotgun metagenomic libraries when assigning taxonomic units from 16S sequences within the metagenomic reads. We demonstrate that 16S rRNA capture baits can be used on a range of microbial samples (i.e., mock communities and rodent fecal samples) to increase the proportion of 16S rRNA sequences (average > 400-fold) and decrease analysis time to obtain consistent community assessments. Furthermore, our study reveals that bioinformatic methods used to analyze sequencing data may have a greater influence on estimates of community composition than library preparation method used, likely due in part to the extent and curation of the reference databases considered. Thus, enriching existing aliquots of shotgun metagenomic libraries and obtaining modest numbers of reads from them offers an efficient orthogonal method for assessment of bacterial community composition.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2017

Coordinated Analysis 101: A Joint Training Session Sponsored by LPI and ARES/JSC

The Lunar and Planetary Institute (LPI) and the Astromaterials Research and Exploration Science (ARES) Division, part of the Exploration Integration and Science Directorate at NASA Johnson Space Center (JSC), co-sponsored a training session in November 2016 for four early-career scientists in the techniques of coordinated analysis. Coordinated analysis refers to the approach of systematically performing high-resolution and -precision analytical studies on astromaterials, particularly the very small particles typical of recent and near-future sample return missions such as Stardust, Hayabusa, Hayabusa2, and OSIRIS-REx. A series of successive analytical steps is chosen to be performed on the same particle, as opposed to separate subsections of a sample, in such a way that the initial steps do not compromise the results from later steps in the sequence. The data from the entire series can then be integrated for these individual specimens, revealing important in-sights obtainable no other way. ARES/JSC scientists have played a leading role in the development and application of this approach for many years. Because the coming years will bring new sample collections from these and other planned NASA and international exploration missions, it is timely to begin disseminating specialized techniques for the study of small and precious astromaterial samples. As part of the Cooperative Agreement between NASA and the LPI, this training workshop was intended as the first in a series of similar training exercises that the two organizations will jointly sponsor in the coming years. These workshops will span the range of analytical capabilities and sample types available at ARES/JSC in the Astromaterials Research and Astro-materials Acquisition and Curation Offices. Here we summarize the activities and participants in this initial training.

Draper, D. S.↗
DOE OSTI2020

Detection of Head and Neck Cancer Based on Longitudinal Changes in Serum Protein Abundance

Head and Neck Squamous Cell Carcinoma (HNSCC) is significantly represented in the military population with substantial impact on military operations. Two-thirds of new HNSCC cases are first diagnosed at advanced stage III or IV with lymph node metastases. Thus, there is an urgent need of biomarkers for early detection and risk stratification. Archived serum samples from the Department of Defense Serum Repository provide a unique resource for longitudinal studies of HNSCC in the military and the identification of early detection biomarkers. Methods: We identified 175 patients diagnosed with HNSCC with 175 matched healthy controls and retrieved a total of 978 serum samples drawn at the time of diagnosis, 2 and 4 years prior to diagnosis, and 2 years after diagnosis. Following immunoaffinity depletion, serum samples were analyzed by targeted proteomics assays for multiplexed quantification of a panel of 146 candidate protein biomarkers from the curated literature. Results: We derived a 13-protein signature that distinguishes case versus controls based on longitudinal changes in serum protein concentration. The abundances of each of the 13 proteins remain constant over time in control subjects. The area under the curve for the derived random forest classifier was 0.90. Conclusions: This 13-protein classifier is highly promising for detection of HNSCC prior to overt symptoms. Impact: Use of longitudinal samples has significant potential to identify biomarkers for detection and risk stratification.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Virtual Microscope Views of the Apollo 11 and 12 Lunar Samples

The Apollo virtual microscope is a means of viewing, over the Internet, polished thin sections of every rock in the Apollo lunar sample collections via software, duplicating many of the functions of a petrological microscope, is described. Images from the Apollo 11 and 12 missions may be viewed at: www.virtualmicroscope.org/content/apollo. Introduction: During the six NASA missions to the Moon from 1969-72 a total of 382 kilograms of rocks and soils, often referred to as "the legacy of Apollo", were collected and returned to Earth. A unique collection of polished thin sections (PTSs) was made from over 400 rocks by the Lunar Sample Curatorial Facility at the Johnson Spacecraft Center (JSC), Houston. These materials have been available for loan to approved PIs but of course they can't be simultaneously investigated by several researchers unless they are co-located or the sample is passed back and forward between them by mail/hand carrying which is inefficient and very risky for irreplaceable material. When The Open University (OU), the world's largest Distance Learning Higher Education Establishment found itself facing a comparable problem (how to supply thousands of undergraduate students with an interactive petrological microscope and a personal set of thin sections), it decided to develop a software tool called the Virtual Microscope (VM). As a result it is now able to make the unique and precious collection of Apollo specimens universally available as a resource for concurrent study by anybody in the world's Earth and Planetary Sciences community. Herein, we describe the first steps of a collaborative project between OU and the Johnson Space Center (JSC) Curatorial Facility to record a PTS for every lunar rock, beginning with those collected by the Apollo 11 and 12 missions. Method: Production of a virtual microscope dedicated to a particular theme divides into four main parts - photography, image processing, building and assembly of virtual microscope components, and publication on a website. Two large research quality microscopes are used to collect all the images required for a virtual microscope. The first is part of an integrated package that utilizes Leica PowerMosaic software and a motorised XYZ stage to generate large area mosaics. It includes a fast acquisition camera and depending on the PTS size normally is used to produce seamless mosaic images consisting of 100-500 individual photographs. If the sample is suitable, three mosaics of each sample are recorded - plane polarised light, between crossed polars and reflected light. In order for the VM to be a true petrological microscope it is necessary to recreate the features of a rotating stage and perform observations using filters to produce polarised light. Thus the petrological VM includes the capability of seeing changes in optical properties (pleochroism and birefringence) during rotation allowing mineral identification. The second microscope in the system provides the functions of the rotating stage. To this microscope we have added a robotically controlled motor to acquire seventy-two images (5 degree intervals) in plane polarised light and between crossed polars. To process the images acquired from the two microscopes involves a combination of proprietary software (Photoshop) and our own in-house code. The final stage involves assembling all the components in an HTML5 environment. Pathfinder investigations: We have undertaken a number of pilot studies to demonstrate the efficacy of the petrological microscope with lunar samples. The first was to make available on-line images collected from the Educational Package of Apollo samples provided by NASA to the UK STFC (Science and Technical Facilities Council) for loan as educational material e.g. for schools. The real PTSs of the samples are now no longer sent out to schools removing the risks associated with transport, accidental breakage and eliminating the possibility of loss. The availability of lunar sample VM-related material was further extended to include twenty-eight specimens from all of the Apollo missions. Some of these samples were made more generally available through an ibook entitled "Moon Rocks: an introduction to the Geology of the Moon," free from the Apple Bookstore. Research possibilities: Although the Virtual Microscope was originally conceived as a teaching aid and was later recognised as a means of public outreach and engagement, we now realize that it also has enormous potential as a high level research tool. Following discussions with the JSC Curators we have received Curation and Analysis Planning Team for Extraterrestrial Materials (CAPTEM) permission to embark on a programme of digitizing the entire lunar sample PTS collection for all three of the above purposes. By the time of the 47th Lunar and Planetary Science Conference (LPSC) we will have completed 81 rocks collected during the Apollo 11 and 12 missions and the data, with cross-links to the Lunar Sample Compendium will go live on the Web at the 47th LPSC. The VM images of the Apollo 11 (41 VM images) and 12 (40 VM images) missions can be viewed at: http:/www.virtualmicroscope.org/content/apollo. The lunar sample VM will enable large numbers of skilled/unskilled microscopists (professional and amateur researchers, educators and students, enthusiasts and the simply curious non-scientists) to share the information from a single sample. It will mean that all the PTSs already cut, even historical ones, could be available for new joint investigations or private study. The scientific return from the collection will increase exponentially as a result of further debate and discussion. Simultaneously the VM will remove the need for making unnecessary multiple samplings, avoid consignment of delicate/breakable specimens (all of which are priceless) to insecure mail/courier services and reduce direct labour and indirect costs, travel budgets and unproductive travelling time necessary for co-location of collaborating researchers. For the future we have already recognized further potential for virtual technology. There is nothing that a petrologist likes more than to see the original rock as a hand specimen. It is entirely possible to recreate virtual hand specimens with 3-D hard and software, already developed for viewing fossils, located within the Curatorial Facility, http://curator.jsc.nasa.gov/lunar/lsc/index.cfm.

Gibson, E. K.↗
DOE OSTI2023

Large language models generate functional protein sequences across diverse families

Deep-learning language models have shown promise in various biotechnological applications, including protein design and engineering. Here, in this paper, we describe ProGen, a language model that can generate protein sequences with a predictable function across large protein families, akin to generating grammatically and semantically correct natural language sentences on diverse topics. The model was trained on 280 million protein sequences from >19,000 families and is augmented with control tags specifying protein properties. ProGen can be further fine-tuned to curated sequences and tags to improve controllable generation performance of proteins from families with sufficient homologous samples. Artificial proteins fine-tuned to five distinct lysozyme families showed similar catalytic efficiencies as natural lysozymes, with sequence identity to natural proteins as low as 31.4%. ProGen is readily adapted to diverse protein families, as we demonstrate with chorismate mutase and malate dehydrogenase.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Multi-Species Complex and Standard Metabolomic Samples with Verified Truth Annotations Dataset

This dataset contains 4523251 (~6.35 GB) metabolite-spectra matches following identification with CoreMS. Data were manually curated as true positives, true negatives, or unknowns. Calculations for spectral similarity scores were carried out with two methods for a total of ~12.7 GB (6.35 * 2) of data. They are all .tsv files, though can easily be changed to .txt. The file types are: * human cerebrospinal fluid (CSF), human blood plasma human urine: already published here https://www.nature.com/articles/s41597-021-00894-y, • purchased FAMES standards • fungi species (A. niger, A. nidulans, T. reesei) • soil crust

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

High-resolution ion mobility based on traveling wave structures for lossless ion manipulation resolves hidden lipid features

Abstract High-resolution ion mobility (resolving power > 200) coupled with mass spectrometry (MS) is a powerful analytical tool for resolving isobars and isomers in complex samples. High-resolution ion mobility is capable of discerning additional structurally distinct features, which are not observed with conventional resolving power ion mobility (IM, resolving power ~ 50) techniques such as traveling wave IM and drift tube ion mobility (DTIM). DTIM in particular is considered to be the “gold standard” IM technique since collision cross section (CCS) values are directly obtained through a first-principles relationship, whereas traveling wave IM techniques require an additional calibration strategy to determine accurate CCS values. In this study, we aim to evaluate the separation capabilities of a traveling wave ion mobility structures for lossless ion manipulation platform integrated with mass spectrometry analysis (SLIM IM-MS) for both lipid isomer standards and complex lipid samples. A cross-platform investigation of seven subclass-specific lipid extracts examined by both DTIM-MS and SLIM IM-MS showed additional features were observed for all lipid extracts when examined under high resolving power IM conditions, with the number of CCS-aligned features that resolve into additional peaks from DTIM-MS to SLIM IM-MS analysis varying between 5 and 50%, depending on the specific lipid sub-class investigated. Lipid CCS values are obtained from SLIM IM ( TW(SLIM) CCS) through a two-step calibration procedure to align these measurements to within 2% average bias to reference values obtained via DTIM ( DT CCS). A total of 225 lipid features from seven lipid extracts are subsequently identified in the high resolving power IM analysis by a combination of accurate mass-to-charge, CCS, retention time, and linear mobility-mass correlations to curate a high-resolution IM lipid structural atlas. These results emphasize the high isomeric complexity present in lipidomic samples and underscore the need for multiple analytical stages of separation operated at high resolution. Graphical abstract

Reardon, Allison R. (ORCID:0000000165830134)↗
NASA NTRS2004

Genesis Preliminary Examination Plans

The purpose of preliminary examination of the Genesis sample collectors is to provide information on the condition and availability of collector materials to the science community as a basis for allocation requests. Similarly, the information will be used by the Genesis Sample Allocation sub-committee of CAPTEM to determine the optimum allocation scheme, and by the Genesis Curator to determine the processing sequence for allocation production. The plan includes a decision process and detailed examination and documentation protocol for whole arrays and individual collectors (wafers, concentrator targets, bulk metallic glass, gold foil, and polished aluminum). It also includes a plan for communicating the information obtained to the scientific community. The plan does not include a detailed plan for preliminary examination of the SRC lid foil collectors, the process for removal of individual collectors from their frames, or for the subsequent subdivision of collector materials for allocation.

K M McNamara↗
NASA NTRS2011

Antarctic Meteorite Classification and Petrographic Database

The Antarctic Meteorite collection, which is comprised of over 18,700 meteorites, is one of the largest collections of meteorites in the world. These meteorites have been collected since the late 1970's as part of a three-agency agreement between NASA, the National Science Foundation, and the Smithsonian Institution [1]. Samples collected each season are analyzed at NASA s Meteorite Lab and the Smithsonian Institution and results are published twice a year in the Antarctic Meteorite Newsletter, which has been in publication since 1978. Each newsletter lists the samples collected and processed and provides more in-depth details on selected samples of importance to the scientific community. Data about these meteorites is also published on the NASA Curation website [2] and made available through the Meteorite Classification Database allowing scientists to search by a variety of parameters

Todd, Nancy S.↗
NASA NTRS2012

Antarctic Meteorite Classification and Petrographic Database Enhancements

The Antarctic Meteorite collection, which is comprised of over 18,700 meteorites, is one of the largest collections of meteorites in the world. These meteorites have been collected since the late 1970 s as part of a three-agency agreement between NASA, the National Science Foundation, and the Smithsonian Institution [1]. Samples collected each season are analyzed at NASA s Meteorite Lab and the Smithsonian Institution and results are published twice a year in the Antarctic Meteorite Newsletter, which has been in publication since 1978. Each newsletter lists the samples collected and processed and provides more in-depth details on selected samples of importance to the scientific community. Data about these meteorites is also published on the NASA Curation website [2] and made available through the Meteorite Classification Database allowing scientists to search by a variety of parameters. This paper describes enhancements that have been made to the database and to the data and photo acquisition process to provide the meteorite community with faster access to meteorite data concurrent with the publication of the Antarctic Meteorite Newsletter twice a year.

Todd, N. S.↗
NASA NTRS2014

High-Resolution Imaged-Based 3D Reconstruction Combined with X-Ray CT Data Enables Comprehensive Non-Destructive Documentation and Targeted Research of Astromaterials

Providing web-based data of complex and sensitive astromaterials (including meteorites and lunar samples) in novel formats enhances existing preliminary examination data on these samples and supports targeted sample requests and analyses. We have developed and tested a rigorous protocol for collecting highly detailed imagery of meteorites and complex lunar samples in non-contaminating environments. These data are reduced to create interactive 3D models of the samples. We intend to provide these data as they are acquired on NASA's Astromaterials Acquisition and Curation website at http://curator.jsc.nasa.gov/.

Blumenfeld, E. H.↗
DOE OSTI2021

A Comprehensive Urine Proteome Database Generated From Patients With Various Renal Conditions and Prostate Cancer

Urine proteins can serve as viable biomarkers for diagnosing and monitoring various diseases. A comprehensive urine proteome database, generated from a variety of urine samples with different disease conditions, can serve as a reference resource for facilitating discovery of potential urine protein biomarkers. Herein, we present a urine proteome database generated from multiple datasets using 2D LC-MS/MS proteome profiling of urine samples from healthy individuals (HI), renal transplant patients with acute rejection (AR) and stable graft (STA), patients with non-specific proteinuria (NS), and patients with prostate cancer (PC). A total of ~28,000 unique peptides spanning ~2,200 unique proteins were identified with a false discovery rate of <0.5% at the protein level. Over one third of the annotated proteins were plasma membrane proteins and another one third were extracellular proteins according to gene ontology analysis. Ingenuity Pathway Analysis of these proteins revealed 349 potential biomarkers in the literature-curated database. Forty-three percentage of all known cluster of differentiation (CD) proteins were identified in the various human urine samples. Interestingly, following comparisons with five recently published urine proteome profiling studies, which applied similar approaches, there are still ~400 proteins which are unique to this current study. These may represent potential disease-associated proteins. Among them, several proteins such as serpin B3, renin receptor, and periostin have been reported as pathological markers for renal failure and prostate cancer, respectively. Taken together, our data should provide valuable information for future discovery and validation studies of urine protein biomarkers for various diseases.

60 APPLIED LIFE SCIENCES↗
NASA NTRS2020

Subsampling of the Hamburg Meteorite: A Study in Cold Curation Techniques

The Hamburg meteorite is an H4 chondrite which was collected from the surface of a frozen lake in Michigan shortly after its observed fall on 16 Jan 2018 [1]. During and after collection, the meteorite was stored under clean, cold conditions, thereby minimizing any alteration to the sample. The meteorite was transported to the Johnson Space Center (JSC) where it was stored in a freezer until it was subsampled at the University of Alberta’s Sub-zero Facility for the Curation of Astromaterials (Fig. 1) [2]. Subsampling divided the meteorite into predefined target masses for preliminary examination and display purposes. This abstract summarizes the transport and subsampling process, which occurred in October 2019.

Mitchell, J. L.↗