Performance and Early Results from the Earth Surface Mineral Dust Source Investigation (EMIT) Imaging Spectroscopy Mission

The Earth Surface Mineral Dust Source Investigation (EMIT) acquires new observations of the Earth from a state-of-the-art, optically fast F/1.8 visible to short wavelength infrared imaging spectrometer with high signal-to-noise ratio and excellent spectroscopic uniformity. EMIT was launched to the International Space Station from Cape Canaveral, Florida, on July 14, 2022 local time. The EMIT instrument is the latest in a series of more than 30 imaging spectrometers and testbeds developed at the Jet Propulsion Laboratory, beginning with the Airborne Imaging Spectrometer that first flew in 1982. EMIT's science objectives use the spectral signatures of minerals observed across the Earth's arid and semi-arid lands containing dust sources to update the soil composition of advanced Earth System Models (ESMs) to better understand and reduce uncertainties in mineral dust aerosol radiative forcing at the local, regional, and global scale, now and in the future. EMIT has begun to collect and deliver high-quality mineral composition determinations for the arid land regions of our planet. Over 1 billion high-quality mineral determinations are expected over the course of the one-year nominal science mission. Currently, detailed knowledge of the composition of the Earth's mineral dust source regions is uncertain and traced to less than 5,000 surface sample mineralogical analyses. The development of the EMIT imaging spectrometer instrumentation was completed successfully, despite the severe impacts of the COVID-19 pandemic. The EMIT Science Data System is complete and running with the full set of algorithms required. These tested algorithms are open source and will be made available to the broader community. These include calibration to measured radiance, atmospheric correction to surface reflectance, mineral composition determination, aggregation to ESM resolution, and ESM runs to address the science objectives. In this paper, the instrument characteristics, ground calibration, in-orbit performance, and early science results are reported. © 2023 IEEE.

High Time-Resolution Monitoring of Volatile Organic Compounds During Multi-Surface Disinfection Activities in Buildings with PTR-TOF-MS

Increased usage of chemical disinfectants during the COVID-19 pandemic may impact the chemical composition of indoor air in residential and commercial buildings. This study characterized gas-phase concentrations of volatile organic compounds (VOCs) during multi-surface disinfection activities in a tiny house research facility. This unique facility provided a controlled, yet realistic environment for simulating whole-building disinfection events. VOCs were measured in real-time (1 Hz) in the bulk air of the tiny house with a proton transfer reaction time-of-flight mass spectrometer (PTR-TOF-MS). In addition, particle number (PN) size distributions were measured with a high-resolution electrical low-pressure impactor (HR-ELPI+). PTR-TOF-MS measurements demonstrate that chemical disinfectant spray products applied to multiple surfaces can substantially increase indoor VOC concentrations. © 2022 17th International Conference on Indoor Air Quality and Climate, INDOOR AIR 2022. All rights reserved.

Atomic spectrometry update: review of advances in the analysis of clinical and biological materials, foods and beverages

This update covers publications from the second half of 2021 to the middle of 2022. Advances in the application of atomic spectrometry techniques to clinical and biological materials, foods and beverages are reviewed in the text, highlighting their key features. Technical details of sample collection and preparation, as well as progresses with analytical techniques are considered and three tables complement the text, summarising details of a larger spectrum of publications. During this period, the trend toward the application of multi-element techniques, such as EDXRFS, ICP-MS and LIBS continued, in particular for food authenticity studies. Triple quadrupole ICP-MS is becoming increasing popular, as it is less affected by interferences, as well as LIBS and XRF, that require minimal sample preparation. However, AAS is still considered a valid alternative for single or a limited number of elements: as in previous years, numerous pre-concentration techniques were presented, some of which explored "greener” reagents. The interest in NPs continued, both as a potential exposure risk and for their application as tags of biological materials, and led to a wider application of spICP-MS. Chromium speciation in food received more attention than usual during this period, providing evidence that the carcinogenic species CrVI was not present. A number of studies covered the application of atomic spectrometry techniques for the indirect determination of biological macromolecules, including an interesting application of LIBS for the rapid detection of the immune response to SARS-CoV-2. © 2023 The Royal Society of Chemistry.

Multiomics data analysis workflow to assess severity in longitudinal plasma samples of COVID-19 patients

Elucidation of molecular markers related to the mounted immune response is crucial for understanding the disease pathogenesis. In this article, we present the mass-spectrometry-based metabolomic and proteomic data of blood plasma of COVID-19 patients collected at two-time points, which showed a transition from non-severe to severe conditions during these time points. Metabolites were extracted and subjected to mass spectrometric analysis using the Q-Exactive mass spectrometer. For proteomic analysis, depleted plasma samples were tryptic digested and subjected to mass spectrometry analysis. The expression of a few significant proteins was also validated by employing the targeted proteomic approach of multiple reaction monitoring (MRM). Integrative pathway analysis was performed with the significant proteins to obtain biological insights into disease severity. For discussion and more information on the dataset creation, please refer to the related full-length article (Suvarna et al., 2021). © 2022 The Author(s)

Trace determination of the hydrogen sulfide biomarker thiosulfate in human urine by HPLC coupled with element selective ICPMS/MS detection

Hydrogen sulfide is a toxic gas but also established as a naturally occurring gaseous signaling molecule in humans, playing key physiological roles with particular involvement in lung disease including COVID-19. Thiosulfate is the conventional biomarker of hydrogen sulfide and is excreted in human urine at low micromolar levels. Thiosulfate is amenable to detection by the element-selective inductively coupled plasma tandem mass spectrometry (ICPMS/MS), but sulfur speciation in human samples at trace levels is challenging due to the high complexity of human sulfur metabolome and the utility of this detector under such settings has not been demonstrated. We report a method for thiosulfate determination in human urine at trace physiological levels by HPLC-ICPMS/MS. The method involved one-step derivatization to improve chromatographic behavior followed by direct injection. The instrumental limit of detection was 1.4 μg S L−1 (0.02 μM or 0.1 pmol). In a group of samples from volunteers (n = 24), measured thiosulfate concentrations in the diluted urine matrix were down to 8.0 μg S L−1 with a signal-to-noise ratio >10. The method was validated for recovery (80–110%), repeatability (RSD% <5%), and linearity (r2 = 0.9999, at a tested working concentration range of 0.01–1.0 mg S L−1), and the accuracy was assessed by comparing with HPLC-ESIMS/MS which showed agreement within ±20%. This work demonstrates the applicability of HPLC-ICPMS/MS for sulfur speciation at trace levels in a matrix with complex sulfur metabolome as human urine and provides a sensitive method for the determination of the hydrogen sulfide biomarker. © 2022 The Authors

New monitoring interface for the AMS experiment

The Alpha Magnetic Spectrometer (AMS) is constantly exposed to harsh condition on the ISS. As such, there is a need to constantly monitor and perform adjustments to ensure the AMS operates safely and efficiently. With the addition of the Upgraded Tracker Thermal Pump System, the legacy monitoring interface was no longer suitable for use. This paper describes the new AMS Monitoring Interface (AMI). The AMI is built with state-of-the-art time series database and analytics software. It uses a custom feeder program to process AMS Raw Data as time series data points, feeds them into InfluxDB databases, and uses Grafana as a visualization tool. It follows modern design principles, allowing client CPUs to handle the processing work, distributed creation of AMI dashboards, and up-to-date security protocols. In addition, it offers a more simple way of modifying the AMI and allows the use of APIs to automate backup and synchronization. The new AMI has been in use since January 2020 and was a crucial component in remote shift taking during the COVID-19 pandemic. © 2022 Elsevier B.V.

14th International Conference on Synchrotron Radiation Instrumentation (SRI 2021), 28 March to 1 April 2022

The International Conference on Synchrotron Radiation Instrumentation (SRI) is a unique and significant international forum held every three years in the community of synchrotron radiation (SR) and free electron lasers (FEL). It is the prime forum for fostering connections between cutting-edge synchrotron radiation instrumentation, science, and the requirements of the user community. The SRI 2021 had originally been scheduled to take place in Hamburg in summer 2021. Due to the COVID-19 pandemic, it was postponed to 2022 and held as an online event.More than 1160 international participants from 25 countries met virtually at the SRI 2021. In nearly 290 talks and 450 posters, latest results were presented. Although it was an online-only conference, lively discussions took place in the nearly 40 parallel sessions, and the eight poster sessions were also very well attended.The main topics of the SRI conference were: new SR and FEL facilities, update plans of these facilities, and recent developments in various instrumentation areas like beamline design, X-ray optics, sample environments, detectors and spectrometers, data acquisition, and data analysis techniques or automation. These innovations contributed to new results for a wide range of experimental techniques and scientific applications such as X-ray scattering and spectroscopy, bio- and scanning imaging, structural biology crystallography, coherent techniques, or in-situ/operando methods. A dedicated session concerned industrial applications of synchrotron radiation.The field of synchrotron radiation instrumentation is currently seeing very active development due to various factors. Firstly, the number of SR sources world-wide is increasing significantly, with new sources in particular in Europe and in Asia. Secondly, a new generation of storage rings with new multi-bend achromat lattices are being implemented at a growing number of existing facilities. These facilities offer a significant increase of brilliance and coherence and thereby lead to new and improved applications of synchrotron radiation, in particular in the areas of imaging and high spatial resolution. Thirdly, the increase of soft and hard X-ray FEL sources worldwide and the maturation of their experimental techniques and scientific applications is the background for a strongly increasing number of developments for ultrafast time-resolved investigations of dynamic behaviour of materials and reactions. Most of the keynote speakers and many invited and contributed talks or posters at the conference showed new results directly related to these three major developments.Lists of International Advisory Committee (listed by facility), Scientific Programme Committee (listed by facility), Local Organising Committee (listed by facility) are available in this PDF.

Atomic spectrometry update - a review of advances in environmental analysis

In the field of air analysis, highlights within this review period included: a new in situ method for measuring resuspended road dust arising from vehicular movements;new ink-printed filter reference materials for black- and elemental-carbon measurements;coupling of a scanning mobility particle sizer to a single-particle-ICP-MS instrument for improved nanoparticle characterisation;developments in total-reflection XRF spectrometry for trace analysis and evaluation of vibrational spectroscopic techniques for measuring respirable crystalline silica in the workplace. The increasing availability of ICP-MS/MS instruments is revolutionising the analysis of environmental samples such as waters for trace elements. The advent of the mass shift mode makes some elements such as P and S much easier to quantify and allows the REEs and some radioisotopes to be determined at much lower concentrations than previously possible. Advances in vapour generation methods are mostly limited to photochemical and chemical vapour generation as reflected in the new table listing the main advances. Solid or liquid phase extraction prior to analysis remains of great interest, although a notable trend is the synthesis of new materials rather than optimisation of commercially available chelating agents and columns. The analytical effort presented in a paper is sometimes much less than the effort put into the synthesis of the materials so one wonders about the likelihood of methods actually being used and results replicated. Notable in the analysis of soils and plants was the unusually large number of review articles - possibly because practical research was hampered by the Covid-19 epidemic. Areas of continued growth were research on nanoparticles, the application of high-resolution continuum source AAS for multielement analysis, the development of miniaturised AES instruments that may ultimately be field-portable and application of LIBS to the analysis of plant materials. A concerted effort to characterise natural minerals that are sufficiently homogeneous to act as reference materials in the microanalysis of geological materials has resulted in the availability of new materials for isotope ratio determinations. Tied to this has been research into U-Pb dating of zircon and a variety of other accessory minerals by LA-ICP-MS and SIMS. New chemometric models have been developed to handle the complex LIBS data arising from the analysis of geological matrices in the field and during ore processing. Studies on the use of ICP-MS/MS to reduce polyatomic interferences in geological applications were widespread, reflecting the availability of such instruments. In contrast, the potential offered by integrating LIBS data with those from LA-ICP-MS has only just started to be explored but is likely to increase with the development of commercial instruments. © 2022 The Royal Society of Chemistry.

Detection of SARS-CoV-2 Using a Miniaturized Spectrometer Chip: A Comparative Study Against Benchtop Spectrometer and Its Potential Application to Handheld Detection

A global pandemic of SARS-CoV-2 was caused around the world. The virus is highly contagious and rapidly spreads. Early detection of the virus is crucial to prevent its spread and control outbreaks. Owing to the drawbacks of waiting time and high cost involved in polymerase chain reaction (PCR) testing, low-cost and accurate detection setups with the possibility of being realized as portable systems are desirable. In this study, we examined the feasibility of using a small spectrometer in conjunction with optical biosensors as a measurement system. According to the experimental results related to different concentrations of SARS-CoV-2 ranging from 106 to 102 copies/mL, the surface-mounted device (SMD) size spectrometer and benchtop fiber-optic spectrometer showed good agreement, demonstrating the possibility of using tiny spectrometers to detect the virus at different concentrations using optical biosensors. © 2022 ACM.

IR Characterizations of Ribavirin, Chloroquine Diphosphate and Abidol Hydrochloride

Since the outbreak of novel coronavirus pneumonia (COVID-19), many research institutes and enterprises at home and abroad have been accelerating the research of COVID-19 (SARS-CoV-2) antibody drugs. However, the research on effective drugs was limited by the drug polymorphisms. The environment of drug production, storage and use also affected the stability of the drug. As a fast, non-destructive testing method, infrared spectroscopy can reflect the differences in drug structure, crystal form and even manufacturing technique to the vibration spectrum, which greatly improves the efficiency of R&D (research and development). In this paper, three clinical trials were considered effective drugs for the treatment of COVID-19: Chloroquine diphosphate, Ribavirin and Abidol hydrochloride. Their far-infrared spectrum (1~10 THz) and mid-infrared spectrum (400~4 000 cm-1) were measured by Fourier transform infrared spectrometer (FTIR). In the far-infrared spectrum, the characteristic peaks of Ribavirin were around 2.01, 2.68, 3.37, 4.05, 4.83, 5.45, 5.92, 6.42 and 7.14 THz;the characteristic peaks of Chloroquine phosphate were near 1.26, 1.87, 2.37, 3.06, 3.78, 5.09 and 6.06 THz;the characteristic peaks of Abidol hydrochloride were located near 2.24, 3.14, 3.72, 4.25 and 5.38 THz. Based on density functional theory, the B3LYP hybrid functional and 6-311++G (d, p) basis sets were selected to analyze the vibrational modes corresponding to all characteristic peaks in the spectrum using Crystal14 and Gaussian 16 software, and the accurate identification of the vibration spectrum was realized. The vibrational modes originated from the molecules' collective vibration in the far infrared region. In the mid-infrared band, below 2 800 cm-1, the vibrational modes mainly came from the in-plane and out-of-plane bending and rocking of the group;Above 2 800 cm-1, the vibrational modes transited to the in-plane stretching of C-H, O-H and N-H bonds. Taking the crystal structure with periodic boundary conditions as the initial configuration of the theoretical calculation would make the calculated spectrum more consistent with the experimental one, especially in the far-infrared band and the low-frequency band of mid-infrared (400~1 000 cm-1). This study was of great significance to deeply understand the pharmaceutical characteristics, drug interactions, control of drug production process, and guide the storage and use of antiviral drugs such as Chloroquine phosphate, Ribavirin and Abidol hydrochloride. © 2022 Science Press. All rights reserved.

Urinary volatile recognition for COVID-19 diagnosis

Volatile organic compounds (VOCs) of urine samples of Covid-19 patients and healthy controls have been collected and analyzed with a gas chromatograph-mass spectrometer (GC-MS) and the actual version of the Tor Vergata electronic nose (E-Nose). This untargeted metabolic investigation leads to a set of 5 discriminative VOCs with 84.38%, 94.44%, 71.43% for accuracy, sensitivity, and specificity. The E- Nose has sniffed Covid-19 subjects at 92.1 %, 100%, 85%, as the accuracy, sensitivity, and specificity respectively. © 2022 IEEE.

EMS: Fast track development of a miniaturized mass spectrometer for lunar applications

The Astrobotic M1 mission, as the first mission of NASA s Commercial Lunar Payload Services (CLPS) program, is scheduled to land in the Lacus Mortis region of the Moon in early 2022. Among its payloads it will carry the Peregrine Ion Trap Mass Spectrometer (PITMS), an instrument supplied by NASA GSFC that is dedicated to the investigation of the lunar exosphere, and which includes as its core component the ESA-provided Exospheric Mass Spectrometer (EMS). EMS was developed under an ESA contract by an academic/industrial consortium led by Open University (UK) using a fast track development approach that aimed at delivery of a Proto-Flight Model (PFM) instrument with drastically reduced development time. The chosen development approach and the demanding project schedule (18 months from contract start to flight hardware delivery) posed a number of specific project management challenges for successful development of the instrument within the ESA flight hardware development framework and under constraints imposed by the Covid-19 pandemic. With an as-built envelope of HWD of 168 149 127mm, a mass of 1.48kg and a typical power consumption during measurement not exceeding 9.5 Watts the instrument has modest resource requirements. EMS can be re-used in different future application scenarios, including investigations of the lunar exosphere, analysis of gases evolved from acquired samples, and monitoring aspects of the environmental impact of landers and robotic and human activities on the lunar environment. © 2021 International Astronautical Federation, IAF. All rights reserved.

Deep Learning Enabling Analysis of Exhaled Breath Using Fourier Transform Spectroscopy in the Mid-Infrared

Exhaled breath analysis is a promising noninvasive method for rapid diagnosis of diseases by detecting different types of volatile organic compounds (VOCs) that are used as biomarkers for early detection of various diseases such as lung cancer, diabetes, anemias, etc... and more recently COVID-19. Infrared spectroscopy seems to be a promising method for VOCs detection due to its ease of use, selectivity, and existence of compact low-cost devices. In this work, the use of Fourier transforms infrared (FTIR) spectrometer to analyze breath samples contained in a gas cell is investigated using deep learning and taking into account the practical performance limits of the spectrometer. Synthetic spectra are generated using infrared gas spectra databases to emulate real spectra resulted from a breath sample and train the neural network model (NNM). The dataset is generated in the spectral range of 2000 cm-1 to 6500 cm-1 and assuming a light-gas interaction length of 5 meters. The FTIR device performance is assumed with a signal-to-noise ratio (SNR) of 20,000:1 and a spectral resolution of 40 cm-1. The proposed NNM contains a locally connected and 4 fully connected layers. The concentrations of 9 biomarker gases in the exhaled breath are predicted with r2 score higher than 0.93, including carbon dioxide, water vapor, acetone, ethene, ammonia, methane, carbonyl sulfide, carbon monoxide and acetaldehyde demonstrating the possibility of detection. © 2021 IEEE.

Biomedical Applications of Terahertz Near-field Imaging

We demonstrate the THz near-field nano-imaging of Bacillus cereus and Corona Virus Disease 2019 (COVID-19) spike fake virus utilizing THz scattering near-field optical microscopy (SNOM). Here, it shows that bacteria and virus can be distinguished from other substances by THz near-field imaging. And we can use the THz time-domain spectrometer (TDS) scattering near field microscope(s-SNOM) to obtain the spectrum of different substances (bacteria and their substrate), then analyzing the differences between them from their specific responses in THz. This is of great significance to development of the terahertz near-field biology. © 2021 European Union