Friday, May 19, 2023

Novel tin-based metal–organic frameworks for reducing carbon dioxide to formate

Peer-Reviewed Publication

TOKYO INSTITUTE OF TECHNOLOGY

Novel Tin(II)-Based Metal–Organic Framework for Reducing Carbon Dioxide to Formate Under Visible Light 

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CREDIT: TOKYO TECH

The never-ending demand for carbon-rich fuels to drive the economy keeps adding more and more carbon dioxide (CO2) to the atmosphere. While efforts are being made to reduce CO2 emissions, that alone cannot counter the adverse effects of the gas already present in the atmosphere. So, scientists have come up with innovative ways to use existing atmospheric COby transforming it into useful chemicals such as formic acid (HCOOH) and methanol. A popular method for carrying out such conversions is to use visible light for driving the photoreduction of CO2 via photocatalysts.

In a recent breakthrough published in Angewandte Chemie, International Edition on May 8, 2023, a team of researchers led by Prof. Kazuhiko Maeda of Tokyo Institute of Technology developed a tin-based metal–organic framework (MOF) that can enable selective photoreduction of CO2. They reported a novel tin (Sn)-based MOF called KGF-10, with the formula [SnII2(H3ttc)2.MeOH](H3ttc: trithiocyanuric acid and MeOH: methanol). It successfully reduced CO2 into HCOOH in the presence of visible light. "Most high-performance CO2 reduction photocatalysts driven by visible light rely on rare, precious metals as principal components. Furthermore, integrating the functions of light absorption and catalysis into a single molecular unit made up of abundant metals has remained a long-standing challenge. Hence, Sn was the ideal candidate as it can overcome both challenges," explains Prof. Maeda.

MOFs, which bring the best of both metals and organic materials, are being explored as the more sustainable alternative to conventional rare-earth metal-based photocatalysts. Sn, known for its ability to act as both a catalyst and absorber during a photocatalytic reaction, could be a promising candidate for MOF-based photocatalysts. While MOFs composed of zirconium, iron, and lead have been widely explored, not much is known about Sn-based MOFs.

For synthesizing the Sn-based MOF KGF-10, the researchers used H3ttc, MeOH, and tin chloride as the starting materials and chose 1,3-dimethyl-2-phenyl-2,3-dihydro-1H-benzo[d]imidazole as the electron donor and the hydrogen source. The prepared KGF-10 was then subjected to several analysis techniques. They revealed that the material showed moderate CO2 adsorption ability, had a bandgap of 2.5 eV, and absorbed visible light wavelengths.

Once aware of the physical and chemical properties of the new material, scientists used it for catalyzing the reduction of CO2 in the presence of visible light. They found that KGF-10 successfully reduced COinto formate (HCOO-) with 99% selectivity without needing any additional photosensitizer or catalyst. It also exhibited a record-high apparent quantum yield— the ratio of the number of electrons involved in the reaction to the total number of incident photons—of 9.8% at 400 nm. Furthermore, structural analysis carried out during the reactions revealed that KGF-10 underwent structural changes while facilitating photocatalytic reduction.

This study presented for the first time a tin-based high-performance, precious-metal free, and single-component photocatalyst for visible-light-driven reduction of COto formate. The excellent properties of KGF-10 demonstrated by the team would open new avenues for its application as a photocatalyst in reactions such as solar energy-driven CO2 reduction. "The results of our study are a testimony to the fact that MOFs can be a platform for creating outstanding photocatalytic functions, usually unattainable with molecular metal complexes, using non-toxic, inexpensive, and Earth-abundant metals," concludes Prof. Maeda.

‘Electrifying’ achievement for making more sustainable polymers

New low-cost material can be made with minimal power and no hazardous chemicals

Peer-Reviewed Publication

FLINDERS UNIVERSITY

chemical reaction 

IMAGE: FLINDERS UNIVERSITY CHEMISTS HAVE DISCOVERED A NEW WAY TO MAKE ‘GREEN’ POLYMERS FROM LOW-COST BUILDING BLOCKS WITH JUST A SMALL AMOUNT OF ELECTRICITY. view more 

CREDIT: FLINDERS UNIVERSITY

Chemistry researchers at Flinders University have ‘struck gold’ by discovering a new way to make ‘green’ polymers from low-cost building blocks with just a small amount of electricity.

The reaction is fast and occurs at room temperature. No hazardous chemical initiators are required – just electricity, with many potential uses including in gold mining and recycling e-waste, an interdisciplinary team reveal in an article just published in the prestigious Journal of the American Chemical Society

While hundreds of millions of tonnes of plastic is produced every year, with up to half used for single purposes, the Flinders University research group is working on more sustainable options. The power used in production is a contributor to pollution and global warming.

“The use of electricity to produce new materials is an emerging field of research that opens many doors to new chemicals and polymers that can be produced in a more sustainable way,” says co-author Dr Thomas Nicholls, an expert in using electrochemistry to make valuable molecules. 

The process begins by adding an electron to the basic building block or monomer. After ‘electrocuting’ the monomer, it reacts with another building block in a chain reaction which leads to the formation of a polymer.

First-author and PhD candidate Jasmine Pople says: “Our method to electrochemically produce polymers provides new materials that are highly functional and environmentally friendly.”

“The use of electricity to make valuable molecules is expanding rapidly due to its versatility. Additionally, it may generate less waste than traditional chemical syntheses and it can be powered with renewable energy.”

The key polymer made by the team has sulfur-sulfur bonds in its backbone. These sulfur groups can do useful things like bind precious metals such as gold. The team demonstrated that the key polymer could remove 97% of gold from solutions of relevance to mining and e-waste recycling.

The sulfur-sulfur bonds can also be broken and reformed. This interesting property enabled the team to discover conditions to convert the polymer back to its original building block. This is an important advance in recycling.

Typically, when common plastics are recycled, they are simply heated and reshaped into a new product. This process can cause degradation and down-cycling (conversion to a less valuable material), leading to eventual disposal in landfill.

In contrast, the polymers made in the latest research from Flinders University scientists can be chemically converted back into its constituent building blocks in high yield – meaning that building block can be used again to make new polymers.

The team also carried out quantum mechanical calculations to understand the details of how the reaction works. The findings were surprising and fortuitous.

“The polymerisation has a clever self-correcting mechanism: whenever the wrong reaction occurs, it reverses until the correct reaction proceeds, ensuring a uniform polymer,” says Research Associate in computational and physical chemistry Dr Le Nhan Pham

Future applications of this class of materials include environmental remediation, gold mining, and use of the polymer as an anti-microbial agent.

This work is funded by an ARC Discovery grant ‘Unusual Trisulfide Chemistry’, led by Future Fellow and Matthew Flinders Professor of Chemistry Justin Chalker and Associate Professor Zhongfan Jia in collaboration with Dr Tom Hasell at the University of Liverpool (DP230100587).

The paper ‘Electrochemical synthesis of poly(trisulfides)’ has been published in the Journal of the American Chemical Society (JACS) DOI: 10.1021/jacs.3c03239

https://pubs.acs.org/doi/full/10.1021/jacs.3c03239#

A novel way to study long-term responses of cells, tissues, and entire organisms to various nanoparticulate exposures

Peer-Reviewed Publication

UNIVERSITY OF HELSINKI

Researchers at the University of Helsinki have discovered a molecular epigenetic mechanism, common to several species throughout the tree of life, which mediates long-term cellular responses to particulate matter such as air pollution.

The epigenetic response is common to many types of particulate exposure, and found in many organisms. 

Our research offers a promising step towards a more comprehensive understanding of the impacts of particulate matter, including viruses, on biological systems and the environment, while contributing to the development of faster and more reliable toxicity tests which are closer to planetary health models,” summarizes Professor Dario Greco from the University of Helsinki.

Predicting the long-term effects of nanomaterial exposure

It is already well known that exposure to environmental factors contributes to disease susceptibility by impacting the epigenome.

“We discovered a novel epigenetic mechanism underlying the response to nanoparticulate exposure in multiple organisms. Our discovery offers a novel way to study long-term responses of cells, tissues, and entire organisms to many particulate exposures,” says Greco.

The possibility that nanoparticles could somehow epigenetically re-program biological systems provides an additional dimension to assess their impact on health and the environment.

“In this sense, our results highlight the need to correctly identify chronic effects of nanoparticles’ intentional and unintentional exposure, with possibly important epidemiological implications,” explains Greco.

One step closer to Planetary Health

The findings of Greco’s research group revealed that a wide range of species across the tree of life respond to particulate exposure by activating molecular regulations mediated by an ancestral epigenetic mechanism that is also present in non-specialized cells and simpler organisms.

According to Greco, this is an important step towards closing the scientific dichotomy, which thus far has focused on either human or environmental implications of the engineered nanomaterials production. Greco’s new discovery embraces the interconnectedness and interdependence of the health of humans, animals, and the environment, towards a planetary health model.

Assessing biological responses to nanomaterials requires faster and more reliable methods

Both the size and composition of nanoparticles give them unique properties, distinct from other chemicals.

Currently, toxicologists must test each nanomaterial individually to evaluate its health and environmental implications, but the available tests are species-specific and focus mainly on acute responses. With the increasingly widespread use of – and exposure to – nanoparticles in everyday life, faster and more reliable methods are needed to assess their potential toxicity across multiple species, and to determine the longer-term consequences.

“Our research helps to fill this gap in the field, paving the way for a new generation of tests that can simultaneously investigate the impact of nanoparticles across species, contributing to the reduction of animal experimentation and streamlining the process to multiple engineered nanomaterials with disparate physicochemical characteristics,” Greco highlights. 

Insilico Medicine-led study combines quantum computing and generative AI for drug discovery

Business Announcement

INSILICO MEDICINE

Quantum Computing in AI Drug Design 

IMAGE: A NEW PAPER REPRESENTS AN INTERNATIONAL COLLABORATION COMBINING QUANTUM COMPUTING WITH AI FOR MOLECULAR GENERATION. view more 

CREDIT: INSILICO MEDICINE

Insilico Medicine (“Insilico”), a clinical stage generative artificial intelligence (AI)-driven drug discovery company, today announced that it combined two rapidly developing technologies, quantum computing and generative AI, to explore lead candidate discovery in drug development and successfully demonstrated the potential advantages of quantum generative adversarial networks in generative chemistry. 

The study, published May 13 in the American Chemical Society’s Journal of Chemical Information and Modeling, a leading journal in computational modeling, was led by Insilico’s Taiwan and UAE centers which focus on pioneering and constructing breakthrough methods and engines with rapidly developing technologies – including generative AI and quantum computing – to accelerate drug discovery and development. The research was supported by University of Toronto Acceleration Consortium director Alán Aspuru-Guzik, PhD, and scientists from the Hon Hai (Foxconn) Research Institute.

“This international collaboration was a very fun project,” said Alán Aspuru-Guzik, director of the Acceleration Consortium and professor of computer science and chemistry at the University of Toronto. “It sets the stage for further developments in AI as it meets drug discovery. This is a global collaboration where Foxconn, Insilico, Zapata Computing, and University of Toronto are working together.” 

Generative Adversarial Networks (GANs) are one of the most successful generative models in drug discovery and design and have shown remarkable results for generating data that mimics a data distribution in different tasks. The classic GAN model consists of a generator and a discriminator. The generator takes random noises as input and tries to imitate the data distribution, and the discriminator tries to distinguish between the fake and real samples. A GAN is trained until the discriminator cannot distinguish the generated data from the real data.

In this paper, researchers explored the quantum advantage in small molecule drug discovery by substituting each part of MolGAN, an implicit GAN for small molecular graphs, with a variational quantum circuit (VQC), step by step, including as the noise generator, generator with the patch method, and quantum discriminator, comparing its performance with the classical counterpart. 

The study not only demonstrated that the trained quantum GANs can generate training-set-like molecules by using the VQC as the noise generator, but that the quantum generator outperforms the classical GAN in the drug properties of generated compounds and the goal-directed benchmark. In addition, the study showed that the quantum discriminator of GAN with only tens of learnable parameters can generate valid molecules and outperforms the classical counterpart with tens of thousands parameters in terms of generated molecule properties and KL-divergence score.

“Quantum computing is recognized as the next technology breakthrough which will make a great impact, and the pharmaceutical industry is believed to be among the first wave of industries benefiting from the advancement,” said Jimmy Yen-Chu Lin, PhD, GM of Insilico Medicine Taiwan and corresponding author of the paper. “This paper demonstrates Insilico’s first footprint in quantum computing with AI in molecular generation, underscoring our vision in the field.” 

Building on these findings, Insilico scientists plan to integrate the hybrid quantum GAN model into Chemistry42, the Company’s proprietary small molecule generation engine, to further accelerate and improve its AI-driven drug discovery and development process. 

Insilico was one of the first to use GANs in de novo molecular design, and published the first paper in this field in 2016. The Company has delivered 11 preclinical candidates by GAN-based generative AI models and its lead program has been validated in Phase I clinical trials.

“I am proud of the positive results our quantum computing team has achieved through their efforts and innovation,” said Alex Zhavoronkov, PhD, founder and CEO of Insilico Medicine. “I believe this is the first small step in our journey. We are currently working on a breakthrough experiment with a real quantum computer for chemistry and look forward to sharing Insilico's best practices with industry and academia.”

*The data acquisition code and source codes associated with this study are publicly available at https://github.com/pykao/QuantumMolGAN-PyTorch


About Insilico Medicine

Insilico Medicine, a clinical-stage end-to-end artificial intelligence (AI)-driven drug discovery company, connects biology, chemistry, and clinical trials analysis using next-generation AI systems. The company has developed AI platforms that utilize deep generative models, reinforcement learning, transformers, and other modern machine learning techniques to discover novel targets and to design novel molecular structures with desired properties. Insilico Medicine delivers breakthrough solutions to discover and develop innovative drugs for cancer, fibrosis, immunity, central nervous system (CNS), and aging-related diseases. For more information, visit www.insilico.com  

Study reveals the persistent effects of corruption on trust and voting

A study by Bocconi University, Milan, professors reveals that trust in democratic institutions is still lower than average among the italians who voted for the first time during the clean hands investigation, and support for populist parties is stronger

Peer-Reviewed Publication

BOCCONI UNIVERSITY

The short-term effects of corruption are often obvious. Numerous sources, both in Russia and in the West, consider the military's endemic corruption one of the main reasons of the logistical problems, very low troop morale, and massive casualties of the Red Army in Ukraine. In late 2016, a corruption scandal cost the first woman elected head of state in an Asian country, South Korea's Park Geun-hye, impeachment.
 
We can well imagine that the ongoing “Qatargate,” a political scandal raised by the suspicion that some members of the European Parliament have been bribed by the governments of Qatar, Morocco and Mauritania, may have immediate, distressing effects on the involved politicians, if they are found guilty. But what about the long-term damage to European institutions?
 
The Italian  Mani Pulite (Clean Hands) investigation which, between 1992 and 1994, revealed widespread corruption among Italian politicians, highlights that political corruption also has  a long-term scarring effect on trust in democratic institutions and on voters’ behavior. This  effect differs according to one’s age cohort, with first-time voters at the time of corruption revelation still being affected more than 20 years later.
 

A recently published study by Arnstein Aassve (Professor of Demography at Bocconi Department of Social and Political Sciences), Gianmarco Daniele, and Marco Le Moglie (both fellows of of Bocconi reserach unit CLEAN - Crime: Law and Economic Analysis research) reminds us that 23% of national MPs and a staggering 75% of MPs from the then ruling Christian Democrat and Socialist parties were charged with corruption in those years and the 1994 electoral campaign was centered on this topic. Political corruption, completely missing on Italian TV news up to then, became the most salient topic both in TV news and newspapers (with almost 90% of the front pages covering the scandal in 1993).
 
Using data from Trustlab, an effort coordinated by the OECD to collect nationally representative data of trust and political beliefs in a comparative setting, the scholars find that Italian first-time voters in 1994 were 9% more likely to vote for populist parties in 2018 (according to their self-reported behavior) and recorded lower institutional trust (i.e. trust in parliament, government and civil servants). Their trust in bodies not immediately related to the Clean Hands scandal (police, media, and financial institutions) and their social trust (trust towards other individuals) were unaffected.
 
The effect is stronger for less educated individuals and for people more exposed to TV news in the areas most affected by the corruption scandal. Furthermore, the effect is driven by the 2018 vote for the populist right-wing party Lega, while vote for the left-wing populist party Movimento 5 Stelle is substantially unaffected.
 
“Our study highlights the relevance of an informational political shock when malleability of beliefs and attitudes is higher, both because of the age of the first-time voters and because eligibility to vote entails an unprecedented exposure to politics and political news,” says Arnstein Aassve, a Full Professor of Demography at Bocconi University.
 
First-time voters at the time of the scandal also report harsher attitudes towards immigrants and refugees in 2018, “suggesting,” the scholars write, “a fascinating spill-over effect, whereby the detrimental effects of corruption might not be limited to trust and voting, but they might extend to policies supported by populist parties.”

Gianmarco DanieleArnstein AassveMarco le Moglie, “Never Forget the First Time: The Persistent Effects of Corruption and the Rise of Populism in Italy.” Published online ahead of print, The Journal of Politics. DOI: https://doi.org/10.1086/723019.

Perceived influence of incentives on COVID-19 vaccination decision-making and trust

JAMA Network Open

Peer-Reviewed Publication

JAMA NETWORK

About The Study: This survey study found that although there has been substantial policy attention around incentivizing COVID-19 vaccination, fewer than 1 in 10 vaccinated individuals in a nationally representative sample of U.S. adults reported receiving an incentive. Most vaccinated respondents reported that an incentive did not make a difference in their decision-making to get the COVID-19 vaccine.

Authors: Laura J. Faherty, M.D., M.P.H., M.S.H.P., of the RAND Corporation in Boston, is the corresponding author. 

To access the embargoed study: Visit our For The Media website at this link https://media.jamanetwork.com/doi:10.1001/jamanetworkopen.2023.13436

Editor’s Note: Please see the article for additional information, including other authors, author contributions and affiliations, conflict of interest and financial disclosures, and funding and support.

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About JAMA Network Open: JAMA Network Open is an online-only open access general medical journal from the JAMA Network. On weekdays, the journal publishes peer-reviewed clinical research and commentary in more than 40 medical and health subject areas. Every article is free online from the day of publication.

Even weak traffic noise has a negative impact on work performance

Peer-Reviewed Publication

CHALMERS UNIVERSITY OF TECHNOLOGY

Busy roads near buildings 

IMAGE: THE CHALMERS RESEARCHERS' STUDY HAS DEMONSTRATED A DECLINE IN WORK PERFORMANCE AT NOISE LEVELS AS LOW AS 40 DB. NEAR BUSY ROADS, IT IS DIFFICULT TO ACHIEVE GOOD INDOOR SOUND ENVIRONMENTS, EVEN WITH WELL-INSULATED BUILDINGS AND WINDOWS. view more 

CREDIT: PIXABAY

Researchers at Chalmers’ Division of Applied Acoustics have conducted a laboratory study in which test subjects took concentration tests while being exposed to background traffic noise. The subjects were asked to look at a computer screen and react to certain letters, then to assess their perceived workload afterwards. The study shows that the subjects had significantly poorer results on the performance test, and also felt that the task was more difficult to carry out, with traffic noise in the background.

“What is unique about our study is that we were able to demonstrate a decline in performance at noise levels as low as 40 dB, which corresponds to the regular noise level in an office environment or a kitchen,” says Leon Müller, Doctoral student at the Division of Applied Acoustics in the Department of Architecture and Civil Engineering.

The background noise consisted of two audio sequences simulating trucks passing by at a distance of ten and fifty metres. Both sequences were normalised to the same total indoor level of 40 dB.

“The audio sequence simulating the closer passages, where the sound changes significantly as the vehicle passes by, was usually the one that bothered the test subjects the most,” Müller says. “This could be because traffic that is further away is perceived as a more constant drone.”

Housing is built closer to roads now
The new results emphasise an already problematic situation of negative impact on health and job performance due to traffic noise. In recent years, the distance between roads and newly built housing in Swedish cities has been allowed to shrink – a trend that can also be seen internationally.

Put somewhat simplistically, the Swedish regulations for where construction is permitted are based on the average outdoor noise level over a 24-hour period – meaning that they do not take individual pass-bys into account. In addition, current regulations do not cover the peaks of low-frequency noise indoors, which is difficult to avoid and is, according to research, more disruptive and therefore more impacting on human health.

In one study modelling low-frequency noise, Jens Forssén, Professor of applied acoustics at Chalmers, showed that such noise is primarily generated by heavy traffic at low speeds, and is difficult to shut out even with well-insulated windows and buildings that comply with all the construction norms and guidelines for sound insulation.

Reduced vehicle speed can increase the noise exposure indoors
“The calculations for different types of facades show that it is difficult to achieve ideal indoor sound environments near heavily trafficked roads,” Forssén says. “Reducing speeds is not a solution, as our calculations show that the indoor noise exposure can even increase at lower speeds.”

Further, Forssén says that noise and the sound environment are a factor that is often considered too late in the planning process, and that there are advantages that could be achieved if adjustments were made in order to better utilise the space in terms of noise pollution.

The researchers also agree that the most effective solution would be to avoid urban densification in areas where traffic noise would have too great an impact on health and wellbeing.


More about the research
The laboratory environment at Chalmers where the research was conducted looks like a living room with furniture and textiles, but behind the ceiling panels and windows is an advanced speaker system that allows the researchers to simulate various sounds, such as road traffic noise.

In the tests, the 42 participants were asked to conduct a continuous performance test (CPT) during each sound sequence. They watched a computer monitor where individual letters were displayed in sequences and were instructed to press a button for all letters except X. Additionally, the subjects filled in a form called the NASA task load index (NASA TLX), a tool for measuring a person’s subjective assessment of their workload when completing a task. The subjects rated their perceived workload based on six dimensions: perceived mental workload, physical workload, time pressure, effort, performance and degree of frustration.


Scientific papers

 

New conservation tool aims to inspire action to tackle the toll of road networks on global primate populations

A new database, compiled by researchers from Oxford Brookes University and experts from around the world reveals the deadly consequences of road networks and traffic on primates globally

Peer-Reviewed Publication

OXFORD BROOKES UNIVERSITY

Baboons crossing a road in Kenya 

IMAGE: PHOTO: BABOONS IN KENYA. view more 

CREDIT: CREDIT: ANDREA DONALDSON

A new database, compiled by researchers from Oxford Brookes University and experts from around the world reveals the deadly consequences of road networks and traffic on primates globally.

The Global Primate Roadkill Database details thousands of incidents of primates being killed by vehicles on roads over the past 30 years. Conservationists say the expanding human population has resulted in an increase in infrastructure such as roads and railways in countries throughout the tropics - where most wild primate populations are found.

Researchers documented 2,815 individual primate roadkills from 41 countries – representing 107 species of primate –  collecting evidence from published papers, un-published databases, anecdotal reports, news reports and social media posts. 

While most of the species recorded are not at risk of extinction, the team found incidents involving Endangered and even Critically Endangered primates such as the Tana River red colobus, San Martin titi monkey and Raffles’ banded langur. 

The new database is the subject of a new article published in the journal Animals. Entitled Road infrastructure and primate conservation: introducing the Global Primate Roadkill Database, the paper, written by a global team led by researchers at Oxford Brookes University, examines the extent of the problem.

Lead author, and alumna of the Primate Conservation MSc course at Oxford Brookes University, Laura Praill, said: “The impact that primate vehicular collisions have on the persistence of primate populations has not been widely studied in many primate range countries. This database can be used as a tool for primate conservation and act as a starting point for researchers who want to discover more about this threat.”

Dr Andie Ang, Head of Mandai Nature, a conservation organisation based in Singapore, works with Critically Endangered Raffles’ banded langurs. In December 2022, two Raffles’ banded langurs were found dead one day apart at the same location on an expressway in Singapore, reducing their population to just 73. Dr Ang said: “Given the density of road networks in cities, road collisions present a serious risk to wildlife which need to navigate between their fragmented habitats. It is important to document primate roadkill incidents and quantify the impact, so as to implement effective mitigation measures to help these animals move safely.” 

According to the International Union for the Conservation of Nature, 19.4% of primate species are listed as threatened by roads and railroads. 

Dr Magdalena Svensson, MSc Primate Conservation Lecturer at Oxford Brookes University, said: “While roads may appear as a small risk to primate populations compared to other risk factors, little research has been done in this area. Discovering the true extent of the threats vehicular collisions pose to primates is important to then inform decision makers that can influence mitigation measures.  

“We encourage conservationists and citizen scientists to contribute to the Global Primate Roadkill Database so that together we can better understand the impact road infrastructure has on primates.”

Ends 

Note to editors: 

The database is publicly available online, and is intended to be a free, open access tool to advance primate conservation. 

Photo: Baboons in Kenya. Credit: Andrea Donaldson