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At least 127 records · Page 7

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DOE OSTI2024

Techno-Economic Optimization of Fixed Bed and Moving Bed Contactors for CO2 Capture from NGCC Plants Using a Functionalized Metal-Organic Framework

Amine-appended metal–organic frameworks (MOFs) have strong potential for post-combustion CO2 capture from NGCC plants. In this work, a specific tetramine-appended MOF, Mg2(dobpdc)(3-4-3) (dobpdc4− = 4,4′-dioxidobiphenyl-3,3′dicarboxylate; 3-4-3 = N,N′bis(3-aminopropyl)-1,4-diaminobutane), is evaluated due to its superior performance compared to other candidate diamine-appended and tetraamine-appended MOFs. Techno-economic optimization is performed to minimize the cost of capture by using the Framework for Optimization, Quantification of Uncertainty, and Surrogates (FOQUS), which is capable of optimizing systems by using derivative-free optimization solvers where process models are built using numerous modeling platforms. The technical and economic performances of both fixed bed and moving bed processes are compared with state-of-the-art amine-based solvent systems.

Hughes, Ryan↗

DOE OSTI2024

The Role of Nonequilibrium Solvent Effects in Enhancing Direct CO 2 Capture at the Air–Aqueous Amino Acid Interface

Direct air capture (DAC) technologies are limited by the poor understanding of the dynamic role of interfaces in modulating the chemisorption of CO 2 from air into solutions. While the reactivity of aqueous amine-based solvents in the bulk environment is strongly inhibited by nonequilibrium solvent effects, promoting DAC at interfaces posits a possibility to reduce the coupling with the solvent and significantly accelerate DAC. Building on an experimentally proven concept to bring an anionic glycine absorbent to the interface through ion-pairing interactions with a positively charged surfactant, we establish the fundamental time scales for key elementary steps involved in DAC with rate theory and enhanced-sampling ab initio molecular dynamics simulations. Here, we elucidate the mechanism by which water influences the free energy barriers and dynamical crossing-recrossing of those barriers, affecting the reaction rates. We find that water reorganizes to partially dehydrate [-NH 2 ], facilitating S N 2-based CO 2 conversion to a zwitterion, which then releases a proton via overhydration of [-NH 2 ]. The low-density interfacial water favors dehydration over overhydration, leading to a comparatively higher barrier (slower kinetics) for proton release. The barrier-recrossing events neutralize this effect, letting both steps occur at the same time scale (sub-microseconds) and making the overall DAC process faster at the interface than in the bulk water. Such an understanding of environment-sensitive solvent effects on the reaction kinetics will help design tailored interfaces for enhanced CO 2 capture kinetics via control of solvation and ion paring.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Elucidating the Gas-Phase Behavior of Nitazene Analog Protomers Using Structures for Lossless Ion Manipulations Ion Mobility-Orbitrap Mass Spectrometry

2-benzylbenzimidazoles, or “nitazenes”, are a class of novel synthetic opioids (NSOs) that are increasingly being detected alongside fentanyl analogs and other opioids in drug overdose cases. Nitazenes can be 20x more potent than fentanyl but are not routinely tested for during postmortem or clinical toxicology drug screens; thus, their prevalence in drug overdose cases may be under-reported. Traditional analytical workflows utilizing liquid chromatography-tandem mass spectrometry (LC-MS/MS) often require additional confirmation with authentic reference standards to identify a novel nitazene. However, additional analytical measurements with ion mobility spectrometry (IMS) may provide a path towards reference-free identification, which would greatly accelerate NSO identification rates in toxicology labs. Presented here are the first IMS and collision cross section (CCS) measurements on a set of fourteen nitazene analogs using a Structures for Lossless Ion Manipulations (SLIM)-Orbitrap MS. All nitazenes exhibited two high intensity baseline-separated IMS distributions, which fentanyls and other drug and drug-like compounds also exhibit. Incorporating water into the electrospray ionization (ESI) solution caused the intensities of the higher mobility IMS distributions to increase the intensities of the lower mobility IMS distributions to decrease. Nitazenes lacking a nitro group at the R1 position exhibited the greatest shifts in signal intensities due to water. Furthermore, IMS-MS/MS experiments showed that the higher mobility IMS distributions of all nitazenes produced fragment ions with m/z 72, 100, and other low intensity fragments while the lower mobility IMS distributions only produced fragment ions with m/z 72 and 100. The IMS, solvent, and fragmentation studies provide experimental evidence that nitazenes potentially exhibit three gas-phase protomers. In conclusion, the cyclic IMS capability of SLIM was also employed to partially resolve four sets of structurally similar nitazene isomers (e.g., protonitazene/isotonitazene, butonitazene/isobutonitazene/secbutonitazene), showcasing the potential of using high-resolution IMS separations in MS-based workflows for reference-free identification of emerging nitazenes and other NSOs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Polyethylene Upcycling to Liquid Alkanes in Molten Salts under Neat and External Hydrogen Source-Free Conditions

Development of facile approaches to convert plastic waste into liquid fuels under neat conditions is highly desired but challenging, particularly without noble metal catalysts and an external hydrogen source. Herein, highly efficient and selective polyethylene-to-gasoline oil (branched C 6 –C 12 alkanes) conversion was achieved under mild conditions (<170 °C) using commercially available AlCl 3 -containing molten salts as reaction media and to provide catalytic sites (no extra solvents, additives, or hydrogen feeding). The high catalytic efficiency and selectivity was ensured by the abundant active Al sites with strong Lewis acidity (comparable to the Al type in acidic zeolite) and highly ionic nature of the molten salts to stabilize the carbenium intermediates. Dynamic genesis of the Al sites was elucidated via time-resolved Al K-edge soft X-ray and 27 Al NMR, confirming the tricoordinated Al 3+ as active sites and its coordination with the as-generated alkene/aromatic intermediates. Further, the carbenium formation and polyethylene chain variation was illustrated by inelastic neutron scattering (INS) and an isotope-labeling experiment. Theoretical simulations further demonstrated the successive hydride abstraction, β-scission, isomerization, and internal hydrogen transfer reaction pathway with AlCl 3 as active sites. This facile catalytic system can further achieve the conversion of robust, densely assembled, and high molecular weight plastic model compounds to liquid alkane products in the diesel range.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Hydrazine-free precursor for solution-processed all-inorganic Se and Se 1− x Te x photovoltaics

Selenium (Se) has reemerged as a promising absorber material for indoor and tandem photovoltaics (PVs), and its alloys with Te (Se 1−x Te x ) offer a widely tunable bandgap. Solution processing of this materials system offers a route to low-cost fabrication. However, solution processing of Se has, thus far, only used hydrazine, which is an extremely hazardous solvent. In this work, we prepare and isolate propylammonium poly-Se and poly-Se–Te precursors from a safer thiol-amine solvent system. We formulate molecular inks by dissolving the precursor in dimethylformamide (DMF) with a monoethanolamine (EA) additive and process high-quality Se and Se 1−x Te x films with bandgaps ranging from 1.20 eV to 1.86 eV. We fabricate PVs from these films using TiO 2 and MoO 3 charge transport layers (CTLs) to achieve power conversion efficiencies as high as 2.73% for Se and 2.33% for Se 0.7 Te 0.3 under solar simulation. Se devices show excellent stability with no degradation after 1 month in air, enabled by the excellent stability of Se and the use of inorganic CTLs. This work represents an important step towards low-cost solution-phase processing of Se and Se 1−x Te x alloys for PVs and photodetectors with low toxicity and high bandgap tunability.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Optimizing the impacts of solid additives on the operational stability and processing reliability of organic solar cells

Previous reports have revealed that by leveraging solid additives, organic solar cells (OSCs) can surpass the device’s performance beyond the intrinsic limitations of host photoactive molecules, a remarkable advancement. However, the impacts of more complex interactions introduced by solid additives are not yet well understood. Herein, optimizing the fabrication process based on the traditional efficiency-guided approach fails to represent the ideal and most practical devices. In particular, achieving superior operational stability while minimizing the device performance scattering was found to require processing solvent evaporation to be synchronized with the volatility of the chosen solid additive. However, this may be challenging since most organic photoactive materials display excellent efficiencies only with selected solvents. Accordingly, this work also demonstrates the potential of dual and complementary solvents selection, consisting of low boiling point (primary) and high boiling point (secondary). This strategy allows for the suppression of any potential trade-offs in efficiency. Meanwhile, the operational stability and precision of device performance are substantially enhanced. Additionally, solid additives have demonstrated that the singlet exciton dissociation rate does not limit the free charge generation yield. Finally, these findings are expected to reformulate OSC device fabrication strategies towards more practical devices.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Extraction, purification, and reuse of dyes from coloured polyester textiles

The removal of dyes from coloured textile waste represents a sustainable approach to textile recycling, enabling the recovery of valuable chemical, and material resources that would otherwise be discarded. Up to 40% of the greenhouse gas emissions from textiles originate from dye production, making efficient recycling of dyes a major opportunity for curbing emissions and minimizing waste in both textile manufacturing and recycling. Here, in this study, we demonstrate a process for the extraction, purification, and reuse of mixed dyes from polyester textiles using bio-based, non-hazardous solvents selected on the basis of computational predictions for polyester and dye solubilities. Extracted dyes are purified to individual compounds using counter-current chromatography and analysed via liquid chromatography-mass spectrometry. Post-extraction characterization of the extracted dyes and polymer substrate confirms dye colour retention and polyester fabric property preservation. Dye recycling is demonstrated by redyeing colour-free fabrics with the recovered dyes. We further show a potential process configuration for dye removal using a flow-through reactor packed with a textile substrate. The proposed dye removal process produces reusable, recyclable dyes, and dye-free fabrics, thus facilitating textile recycling.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Understanding the Active Site Structures and Achieving Catalytic Activity Tuning of Atomically Dispersed FeN 4 Sites for Oxygen Reduction Reaction

Atomically dispersed Fe–—N—C catalysts with high oxygen reduction reaction (ORR) activity have attracted great attention since the last decade. Due to comparable ORR activity and low material cost, they are promising platinum group metal (PGM)-free catalysts that can replace the commercialized Pt/C materials; furthermore, it can facilitate the efficiency of the fuel cell technologies and mitigate dependence on fossil fuels. Great advancements have been made to experimentally optimize the synthesis approach of the Fe–—N—C catalysts, enhance the ORR activity, and improve the catalyst stability. Similarly, recent theoretical studies also provide enriched understanding of the active site structures, properties, and reaction mechanisms. In this review, discussions are made upon utilizing combined experimental and computational spectroscopy to reveal the active site structures, employing mechanistic studies to investigate reaction thermodynamics and kinetics, as well as developing scaling relationships to assist the design and development of future PGM-free catalyst materials. Furthermore, recent advances in studying Fe–—N—C catalysts utilizing electrified surface models and explicit solvation models are also discussed. Not only can these aspects improve the accuracy of theoretical simulation and predictions but also deepen the understanding of the catalyst properties and reaction mechanisms under the effect of surface charges and solvent molecules.

Fe single-atom catalysts↗

DOE OSTI2024

Solution-processed tungsten diselenide as an inorganic hole transport material for moisture-stable perovskite solar cells in the n-i-p architecture

Some of the obstacles to the commercialization of perovskite solar cells (PSCs) are their long-term moisture stability and material cost of the constituent layers, such as the commonly used spiro-OMeTAD hole transport layer (HTL). Replacing the spiro-OMeTAD with low-cost inorganic hole transport materials (HTMs) are important to further elevate the attractiveness of PSCs for commercialization. Perovskite-compatible, solution-exfoliated two-dimensional (2D) transition metal dichalcogenides (TMDCs) are being considered as viable candidates for inorganic HTMs. We consider one such TMDC, WSe 2 which was chemically exfoliated using dichlorobenzene (DCB), a perovskite-compatible solvent, as it was integrated with triple cation perovskite absorbers within the solar cell stack. Here, the WSe 2 HTL required heat treatment processes to be maintained below 100°C in order to preserve the integrity of the underlying perovskite; despite this lower temperature post treatment process, the structural morphology of the film revealed its dense and pinhole-free nature. Temperature-dependent transport studies conducted on the WSe 2 film provided evidence of its semiconducting character and its ability to extract holes well from the underlying triple-cation Cs 0.05 FA 0.79 MA 0.16 PbI 2.45 Br 0.55 absorber. The inorganic HTL offered better environmental stability in moisture-rich environments of up to 60% relative humidity, in comparison to spiro-OMeTAD HTL-based devices which degraded faster as a result of pinholes

14 SOLAR ENERGY↗

DOE OSTI2026

Membrane-based solvent extraction for the recovery of rare earths from phosphate mining process streams

This study reports on the capture of rare earth elements (REEs) from phosphate industry process streams, including phosphoric acid (PA) sludge and phosphogypsum (PG), using a membrane solvent extraction (MSX) process. While MSX has been proven effective for a relatively concentrated feed, its effectiveness for dilute REEs solutions remains unexplored. Investigated PA-sludge and PG particles contain total REEs concentrations of ∼1100 and ∼320 ppm, respectively. Acid leaching, implemented to dissolve the REEs, significantly dilutes the REEs concentration to ∼210 ppm for PA-sludge leachate and ∼60 ppm for PG leachate. These low concentrations, compounded by the higher levels of non-REE ions and radioactive species, uranium (U) and thorium (Th), poses challenges to the MSX process. Here, we demonstrated that N,N,N′,N′-tetraoctyl-diglycolamide (TODGA) selectively binds REEs from a >3 M nitric-acid leachate while effectively rejecting U and Th. Concentrations of light REEs in strip solution were doubled compared to the feed, while heavy REEs were preferentially extracted. Furthermore, >99% purity gypsum, free of U and Th, was precipitated during the acid leaching process, aiding separation by removing significant amounts of non-REEs species (e.g., calcium) prior to the MSX process. Molecular simulations support the experimental data, suggesting preferential separation of heavy over light REEs. Based on these results, a cost-effective integrated process including pretreatment, acid leaching, MSX, and wastewater treatment is proposed for the co-recovery of REEs, phosphoric acid, gypsum, and U. This study shows MSX as a technically and economically feasible process for the recovery of REEs from low-concentration process streams, offering advantages over conventional solvent extraction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Unlocking Larger Scales and Aspect Ratios in 3D Printed Glass: Coupling Active Mixing and UV Curing for Advanced Printability and Crack Resistance

Recent developments in additive manufacturing (AM) of glass via silica-filled inks have facilitated fabrication of previously unattainable geometries and compositions. However, the maximum processable size of 15 mm limits the use of these prints in applications such as optics. A key limitation lies in the trade-off between material printability and green strength: increasing silica content in the feedstock improves crack resistance and reduces shrinkage but results in dramatic changes in viscoelastic properties that hinder flowability. Here, this paper presents a novel approach that offers expanded versatility in processable size, feedstock formulation, and printing. Described here is a direct ink writing (DIW) system coupled with an active high-shear micromixer and UV light source, capable of simultaneously printing multiple inks with a wide range of rheological properties. Choice of silica sourc, solvent, UV-curable binder, and dispersant is used to tune the ink rheology and improve printability and mechanical properties. Imparting high shear with the micromixer while UV-curing the extrudate allows for increased ink viscosities and reduced nozzle diameters, enabling printing finer feature sizes. With these advances, thin-walled high-aspect ratio structures and a crack-free glass disk measuring 44 mm in diameter are demonstrated, an increase of 3× in the greatest dimension compared to current state-of-the-art.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Engineering Assembly Kinetics and Line Roughness in Solvent Vapor-Annealed Block Copolymer/Homopolymer Blends

Block copolymer (BCP) directed self-assembly (DSA) is a promising route to enhance lithography resolution by multiplying nanopattern density and reducing feature roughness. Eliminating kinetically trapped self-assembly defects requires fast self-assembly. However, acceleration strategies like solvent vapor annealing or homopolymer blending broaden domain interfaces, implying a trade-off in increased feature roughness. In this work, we experimentally investigate this apparent dilemma between self-assembly kinetics and line roughness for solvent vapor-annealed thin films of a lamellar poly(styrene-block-2-vinylpyridine) (PS-b-P2VP) BCP blended with PS and P2VP homopolymers. Binary blends with PS or P2VP homopolymers and ternary blends incorporating both in equal weight fractions were solvent vapor annealed using acetone, a near-neutral solvent for PS and P2VP, followed by P2VP-selective vapor-phase infiltration with alumina (AlOx) and polymer etching. Binary blends with P2VP exhibit a modest kinetic enhancement but also higher line-edge and -width roughness due to the increased frequency of P2VP protrusions and bridge defects in the alumina line patterns. In contrast, binary blends with PS self-assemble noticeably faster, while domain asymmetry from the added PS homopolymer reduces roughness by curbing the number of alumina protrusions and bridge defects. Ternary blends maintain DSA line patterns across a wider composition window and, at higher homopolymer loadings, reduce roughness at length scales near the lamellar period, consistent with a reduced impact of intradomain compositional fluctuations. These findings provide important insights for codesigning blend compositions and process flows to achieve high-resolution, defect free patterns with minimal roughness through BCP DSA.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Non-fluorinated electrolyte for high-voltage anode-free sodium metal battery

Abundant sodium (Na) batteries are a sustainable alternative to resource-constrained lithium-ion batteries, offering huge cost advantages. However, developing high-voltage anode-free sodium metal batteries (SMBs) to narrow the energy density gap with lithium-ion batteries is hindered by a critical challenge: existing electrolytes cannot simultaneously achieve ultra-high Na coulombic efficiency and anodic stability. Here, in this study, we present a rationally designed non-fluorinated electrolyte (1.0 M NaPF 6 in 1,2-diethoxyethane/1,2-di-tert-butoxyethane) to address this key limitation, achieving Na coulombic efficiency of >99.95% and anodic stability of >4.8 V. For coin cells (2.0 mAh cm −2 , N/P = 1.7), our electrolyte design enables 4.0 V Na | |Na 3 V 2 (PO 4 ) 3 (NVP) at 5 C and 4.3 V Na | |NaNi 0.6 Mn 0.2 Co 0.2 O 2 (NMC622) at 0.3 C for 5,000 and 500 cycles with a capacity retention >80%. Remarkably, the 50 mAh anode-free pouch cells 4.0 V Al | |NVP and 4.3 V Al | |NMC622 also achieve 500 and 300 cycles (retention >75%) with a specific energy of >360 Wh kg (electrode) −1 . This work focuses on electrolyte optimization and conceptual advances, whereas critical aspects such as safety, large-scale manufacturability and practical feasibility of SMBs require further investigation. The electrolyte design using non-fluorinated solvents enhances the anodic stability without sacrificing Na efficiency, laying groundwork for advancing low-cost, high-energy SMBs and supporting the transition to sustainable battery technologies.

25 ENERGY STORAGE↗

DOE OSTI2025

Elucidating the Interfacial Barriers in Lanthanide Back-Extraction: From Water to Oil and Back Again

Recovery of critical rare earth elements from complex mixtures has long been realized via solvent extraction, where ions in an aqueous phase are separated into an organic phase using amphiphilic ligands. While a great deal of effort has been placed on understanding this forward reaction, substantial knowledge gaps in the back-extraction process remain. This includes the mechanism of interfacial dissociation and transport back into a highly acidic aqueous phase for further processing. In this work, we connect back-extraction kinetics made in realistic solvent extraction systems to salient interfacial chemistry and structure that represent bottlenecks in the back-extraction of lanthanide ions. We show that the interface between the two liquid phases varies dramatically based on the composition of both phases. Water stretching signals are shown to report on the population of lingering interfacial complexes and are thus used as a reporter of competitive adsorption from excess free ligands in solution for limited interfacial vacancies. We show that excess free ligands, often used to improve forward extractions, set up interfacial blockades inhibiting back-extraction both kinetically and thermodynamically. In conclusion, this insight opens up avenues to tune interfacial properties to facilitate a more dynamic, exchangeable interface to speed up back-extractions while using less energy intensive chemical swings.

Interfaces↗

DOE OSTI2026

Field-driven ion pairing dynamics in concentrated electrolytes

Here, we investigate ion pairing dynamics in electrolytes driven far from equilibrium using molecular simulations and nonequilibrium rate theory. Focusing on 0.5M LiPF 6 in water and acetonitrile under uniform electric fields, we compute transition path theory observables, including reactive fluxes and mean first-passage times of ion pairing. Moreover, we introduce a dynamical proxy of free-ion population, where its field-induced change is strongly correlated with the nonlinear enhancement of conductivity, yielding an increase of 40% at 50 mV/Å in acetonitrile, compared to that of less than 10% in aqueous electrolytes. Further kinetic analysis elucidates that Onsager’s classical theory substantially overestimates field-induced enhancement of ion pair dissociation in molecular electrolytes. This discrepancy arises from solvent-mediated dynamical pathways and field-induced dielectric decrement that suppress ion pair dissociation within explicit solvents, highlighting that a faithful description of molecular details is essential. Our results provide a molecular interpretation of nonlinear electrolyte transport beyond continuum theories and establish a general framework for quantifying nonequilibrium reaction kinetics in condensed phase systems.

Moon, Seokjin [University of California, Berkeley,↗

DOE OSTI2024

Hyperconjugation-controlled molecular conformation weakens lithium-ion solvation and stabilizes lithium metal anodes

Tuning the solvation structure of lithium ions via electrolyte engineering has proven effective for lithium metal (Li) anodes. Further advancement that bypasses the trial-and-error practice relies on the establishment of molecular design principles. Expanding the scope of our previous work on solvent fluorination, we report here an alternative design principle for non-fluorinated solvents, which potentially have reduced cost, environmental impact, and toxicity. By studying non-fluorinated ethers systematically, we found that the short-chain acetals favor the [gauche, gauche] molecular conformation due to hyperconjugation, which leads to weakened monodentate coordination with Li + . The dimethoxymethane electrolyte showed fast activation to >99% coulombic efficiency (CE) and high ionic conductivity of 8.03 mS cm -1 . The electrolyte performance was demonstrated in anode-free Cu$∥$LFP pouch cells at current densities up to 4 mA cm -2 (70 to 100 cycles) and thin-Li$∥$high-loading-LFP coin cells (200–300 cycles). Overall, we demonstrated and rationalized the improvement in Li metal cyclability by the acetal structure compared to ethylene glycol ethers. We expect further improvement in performance by tuning the acetal structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Measuring Solvation Interactions of Deep Eutectic Solvents Formed by Metal Chlorides and an Imidazolium Salt by Inverse Gas Chromatography

Deep eutectic solvents (DESs) represent a class of solvents that offer a number of advantages including minimal toxicity, affordability, low vapor pressure, and simple, environmentally friendly preparation methods. They have found utility in areas, such as gas absorption, metal plating, and extractions. However, the relationship between their solvation properties and chemical composition remains poorly understood. In this study, a broad range of Type I DESs composed of metal chlorides and an imidazolium salt were prepared, employed as gas chromatographic stationary phases, and characterized using the Abraham solvation parameter model by inverse gas chromatography. The Abraham solvation parameter model allows for the study of DES solvation properties and the effects of varying structural components on system constants using a linear-free energy relationship. The DESs were investigated by systematically varying their composition, including the type of metal chloride and the molar ratio between the metal chloride and the imidazolium salt. The results show that hydrogen bond acidity, hydrogen bond basicity, and dipolarity/polarizability interactions are strongly influenced by the type of metal chloride within the DES and the ratio of metal chloride to imidazolium salt in the eutectic mixture. Furthermore, a column pretreatment procedure is presented that enables the effective coating of highly polar DESs onto open tubular capillary gas chromatography columns.

deep eutectic solvent↗

DOE OSTI2025

PPI DataHub Project Data Package: S. elongatus PCC 7942 Limited Proteolysis and Thermal Proteome Profiling Structural Proteomics (JM-PB-DP3)

The purpose of this experiment was to investigate structural alterations in proteins involved in central carbon metabolism and photosynthetic electron transfer pathways in Synechococcus elongatus PCC 7942. Sample data was obtained from S. elongatus cell lysates using three complementary mass spectrometry (MS) techniques using limited proteolysis (LiP-MS), thermal proteome profiling (TPP-MS), and redox enrichment (Redox-MS) in evaluating alterations solvent accessibility and structural stability caused by light perturbation at the molecular level. Experimentally processed sample data for LiP and TPP proteomic datasets were derived from the same cell culture stock, prepared simultaneously in parallel, and acquired by mass spectrometry. Processed datasets are openly accessible from the download button and contain secondary processed proteomic results files, computed outputs, and supporting metadata materials. Experimental samples processed for LiP-MS label-free quantification (LFQ) or TPP-MS tandem mass tag (TMT) 10-plex were acquired using a Q-Exactive HF-X mass spectrometer and processed/compiled using either MSGF+ (v2024.03.26) or PlexedPiper for proteome evaluation. Additional software supporting downstream proteomic analysis include FragPipe (v.4.0), MSFragger (v.22.1), and an adapted Microbial Isolate LiP Analysis Workflow (located at Zenodo). Processed proteomic data downloads include a sample naming key, normalized quantification results files, and processed protein annotated abundance files.

59 BASIC BIOLOGICAL SCIENCES↗