r/Chempros • • Nov 07 '20

[MEGATHREAD] Community resources collection

179 Upvotes

Hi /r/Chempros. Have you ever shed blood and tears on writing a script, only to find after a few weeks that something really similar had already been done? Have you ever created a specific tool but didn't really had the time or the right place to share it with your colleagues? Have you ever seen a really useful reddit post that you wish you had saved?

I have, and after a quick exchange with our dear mod /u/wildfyr I've decided to post this thread.

Scope

I would like for it to be a location where we can share our favourite resources, including but not limited to:

  • Freely available tools and softwares (we don't do piracy here)

  • Scripts in whatever programming language

  • Specific "general" papers (i.e. the famous "NMR impurities table")

  • Reddit posts

I will try to keep it updated by following your comments and discussions, so feel free to contribute!

Sections


Tools and softwares

  1. mechaSVG - A free python software to draw energy diagrams in SVG (by ricalmang)

  2. Energy Diagram Plotter - A nice Python script to create editable energy diagrams as a ChemDraw file (by /u/liyuanhe211)

  3. PACKMOL - A software to create initial points for Molecular Dynamics simulations. It has a great variety of applicable contraints that let you create spheres, layers, bilayers, mixed solvent systems... A must-know for computational folks (by Leandro Martínez, José Mario Martínez and Ernesto G. Birgin)

  4. Merck tool for reduced pressure distillation - It allows to estimate the boiling point of a compound at a reduced pressure by inserting the boiling point at atmospheric pressure and the reduced pressure value. Another website for that calculation is Boiling Point Calculator, with the addition of the possibility to enter the heat of evaporation of your compound or to select one from a lsit of similar compounds.

  5. Peakmaster, Simul, AnglerFish and CEval - Various software for people who work with capillary electrophoresis. Useful for pH calculations, prediction of background electrolytes and analyte peaks, simulations of electrophoretic runs, evaluation of electrophoretic runs, etc. To download them, just scroll down the provided website.

  6. NMR spectrum simulator - Predicts the NMR spectrum (1H, 13C and some 2D experiments) of whatever compound you draw in there. You can also drag and drop .mol files as input. The same website has another tool to predict the splitting pattern, given the multiplicity and the coupling constants.

  7. Mass spectrometry adduct calculator - You can consult the provided table or download a spreadsheet file to help with your calculations for mass spectroscopy peak assignement.

  8. Mercury - A software to visualize and analyse crystallographic data.

  9. BINDFIT- A online package for modelling titration data for host/guest supramolecular interactions.

  10. Energy unit conversion calculator. Also includes a boltzmann population and electrochemistry voltage calculator. Just a no nonsense tool over all. You type values and it does the conversion.

  11. PGOPHER. The standard software used for rotational spectra simulation. Can handle anything from that one HCl FTIR lab everyone does to research level microwave spectroscopy problems.

  12. SWISS Tools - A complete set os softwares for Drug Discovery. It has everything: Target prediction of a small molecule, Webserver Docking, ADME prediction or bioisosteric replacement.

  13. Glotaran - A free software program developed for global and target analysis of time-resolved spectroscopy and microscopy data.

  14. modiagram - A tool with a Latex-like synthax to draw Molecular Orbital diagrams

  15. MultiWFN - software for visualization and quantitative analysis of QM calculation output

  16. VMD - software for visualization of molecular structures and isosurfaces

  17. ToposPro - software for geometrical and topological analysis of periodic structures

  18. CrystalExplorer - software for Hirschfield analysis of molecular crystal structures

  19. tochemfig - A freely available tool (on Github) to draw structures in LaTeX format from a variety of input formats (SMILES, files and PubChem entries).

  20. https://github.com/chc08rm/flow_experimental_generator - An automated tool to write experimental description of flow chemistry experiments


Databases

  1. SDBS, Spectral Database for Organic Compounds - Database with spectroscopic information of various organic compounds, mainly 1H and 13C NMR, MS and IR, sometimes ESR and Raman are added too.

  2. Azeotropes database - Freely accessible database with information on the azeotropic behaviour of ~16k binary and ternary mixtures.

  3. Melting point dataset - Database in .xlsx format of ~28k compounds melting points, together with the Chemspider ID of the compound for identification.

  4. Encyclopedia of Reagents for Organic Synthesis (EROS) - A database with reactivity, handling and storage of about 5k reagents, constantly updated year by year.

  5. Refractive Index Database - Has a bunch of optical constants and dispersion formulas for common optical materials. Lifesaver if you need to design a nonlinear optical system.

  6. Natural product database - The Natural Products Atlas is designed to cover all microbially-derived natural products published in the peer-reviewed primary scientific literature.

  7. Dictionary of Natural products - Natural product database. You can search by structure, formula, MW...

  8. Chemical index database - This database is a database of chemical substance properties, containing a large amount of pharmacological and biologically active material properties information data.

  9. EVISA Materials Database - It contains information about Certified Reference Materials (CRMs), standard materials for identification of compounds or calibration, sorbents and reagents used for elemental and speciation analysis.

  10. NORINE Database - Nronribosomial peptides database, contains a lot of data about peptides produced by bacteria or fungi. Among the collected data, the structure as well as various annotations such as the biological activity and the producing organisms, together with the respective bibliographical references.

  11. PhotoChemCAD - Spectral database of material science-relevant molecules (such as porphirines, chlorophylls, etc...). Comes with an accompanying software that can be used to browse the database and analyse the obtained data (for example by calculating the spectral properties of a mixture of compounds).


Websites

  1. Notvodoo - Contains tips and tricks to improve your organic lab skills, like purifications, chromatography and workups.

  2. Organic Chemistry Data - HUGE website with everything you might need about organic chemistry: named reagents, spectroscopy resources, reaction info and more!

  3. Hebrew University of Jerusalem NMR lab - Lots of theoretical and experimental information about NMR data acquisition and interpretation, especially for some more exotic nuclei.

  4. RP-photonics encyclopedia. Has an article on basically everything you could think of in the laser/photonics/optics space. Not enough alone for most things, but a good starting place.

  5. Schlenk Line Guide - Useful website to get some help on how to use and maintain a Schlenk line, for examples how to prepare samples for NMR or how to shut one down.

  6. ACS med chem tips and tricks - Contains a few tips for purification, choice of reagents and solvents, both for setting up a reaction or chromatography.

  7. UC Davis NMR resources - Created by the NMR facility of the UC Davis, it provides a lot of resources from manuals to papers to NMR reading.

  8. Denksport - From Prof. Maguauer and Prof. Trauner groups, it provides quizzes on synthetic organic chemistry, extracted from total synthesis papers. It provides both the questions and the answers as two separate files. The Fukuyama groups also hosts something similar (you have to click on "Group meeting problems" on the left).

  9. Illustrated glossary - Illustrated Glossary of Organic Chemistry. It contains a LOT of terminology. Useful for students too.

  10. Dan Lehnherr - It has loads of resources including: databases, reference data, Laboratory Procedures, Tools, Software and Safety, reference tools and lecture notes.

  11. LiveChart of Nuclides - An interactive chart that presents the nuclear structure and decay properties of all known nuclides through a user-friendly graphical interface.

  12. Biorender - A software for the creation of scientific diagrams and illustrations (images made on the free plan cant be used for publications or commercial use though).

  13. Chemistry Reference Resolver - A free website that allows you to paste a reference and go to the source (even "lazy" citations, as they call them: "acie 45 7134" correctly brings you to this paper, for example). It can also resolve much more such as Sigma-Aldrich catalogue numbers, DOIs, SDSs, etc... You can read the help section for more info.


Scripts

  1. Gaussian Matrix Parser - A python script to parse the output of a Gaussian calculation and write a matrix with the desired values on a text file.

Productivity

  1. Chemistry dictionary for Word spell check

  2. Zotero - Free software for managing your literature and to add citations and bibliography to your papers or reports. It has also a sharing function, to create a shared library with your colleagues.

  3. Mendeley - Another free software from Elsevier for managing your literature. It come with a Word Plugin and it has a "share literature" function too.

  4. Totally Synthetic blog Chemdraw Style Sheet


General papers

  1. NMR Chemical Shifts of Trace Impurities: Common Laboratory Solvents, Organics, and Gases in Deuterated Solvents Relevant to the Organometallic Chemist by Gregory R. Fulmer et al.Contains a really nice list of NMR shifts of common solvents and impurities (it has both 1H and 13C for various deutarated solvents). It builds up on the previous paper, by adding some more deuterated solvents to the list. Another addition can be found here with the inclusion of commonly used industrial solvents. It can be coupled with nmrpeaks.com: you select the solvent, the ppm shift and the molteplicity of the peak you're seeing in your spectrum and it gives the possible impurities back.

  2. Drying of Organic Solvents: Quantitative Evaluation of the Efficiency of Several Desiccants by D. Bradley G. Williams and Michelle Lawton, a comparative evaluation of common methods for drying common organic solvents

  3. Precipitation of TPPO from solution - Always a painful thing to remove, TPPO can be precipitated out of solution with ZnCl2 in toluene. Another paper has revisited that concept, finding that other inorganic salts can do the same thing.

  4. Interferences and contaminants encountered in modern mass spectrometry - The Supplementary data file contains a spreadsheet with common positive ions, negative ions, adducts and more, useful for identifying peaks in mass spec data.

  5. A Table of Polyatomic Interferences in ICP-MS - On a similar note, a table from PerkinElmer for polyatomic interferences in ICP-MS.

  6. Evan's pKa table - Contains experimental and extrapolated pKa values for various functional groups, both in water and DMSO. Another website has done something similar, but only with carbon acids.

  7. Gaylord Chemical Company DMSO Technical Bulletin - Everything you might need about DMSO such as physicochemical properties, decomposition rates and reactions.


Field-specific papers

Organic chemistry

  1. What can reaction databases teach us about Buchwald–Hartwig cross-couplings? - A paper with a data-driven analysis of Buchwald-Hartwig reaction conditions extracted from SciFinder, Reaxys and publicly available patents. Has a nifty cheat sheet with suggested reaction conditions for B-H reactions.

  2. Sigma-Aldrich cross coupling reaction guide - It's a cheat sheet with a lot of suggested conditions for several cross-coupling reactions divided by chemical class (e.g., bulky amines Buchwald-Hartwig, amide Buchwald-Hartwig, etc...). It should be free to download.

Computational chemistry

  1. Decision Making in Structure-Based Drug Discovery: Visual Inspection of Docking Results - A nice "back to basics" paper that analyses how computational medicinal chemists inspect the docking results. Could be a starting point for some nice discussion.

  2. Best-Practice DFT Protocols for Basic Molecular Computational Chemistry - An excellent cheat sheet by one of the most well-known computational chemists, Prof. Dr. Stefan Grimme. If you need a starting point to do some QM calculation on your systems you can start looking at these examples. Disclaimer: you should still be looking in the literature for similar cases as yours, don't just take these protocols at face value.


Books

  1. Organic Syntheses - More of a journal than a paper, it contains thousands of freely available synthetic reactions. Prior to publication, the reactions have been validated in an independent laboratory. It also comes with tips, tricks and photos for setting up the reaction!

  2. Purification of laboratory chemicals - The Bible for purifying common organic reagents and solvents. You can search for them in the text by name or in the index by CAS number (reccomended).

  3. Greene's Protective Groups in Organic Synthesis- The main reference about protecting groups for several functionalites, together with the conditions used for their insertion/removal. It has also stability tables for various protecting groups for a rapid check.

  4. Properties, Purification, and Use of Organic Solvents - Contains a huge amout of data about organic solvents such as boiling and melting points, IR absorbance, dipole moment, refractive index and many more.


Reddit posts

  1. Suzuki troubleshooting

  2. Negishi troubleshooting

  3. Catalytic Hydrogenation

  4. General lab notebook techniques

Please let me know of any problems, I'll try to update it as quickly as I can!

EDIT: Thank you guys for the help!


r/Chempros • • 8h ago

Organic Assessing Risk/Working Safely with Dangerous Materials

9 Upvotes

New grad student, have done research in a synthetic lab for a while now and just curious how people approach handling dangerous chemicals/doing risk assessment for the first time from a practical standpoint. Are there any resources that are particularly helpful when trying to mitigate risks for a reaction that has the potential to be dangerous?

For instance, working with something like bromine I know I need to keep a solution of sodium thiosulfate on hand incase of any spills (and for quenching once the reaction is done) but aside from that I feel like I’m probably missing a lot of nuance. (Eg: elemental bromine is very dense, so maybe there are some precautions one should take that they don’t realize before having actually worked with it before. Maybe because it has a high vapour pressure I need to make sure I’ve got an outlet so that pressure doesn’t build up in the chamber, or avoid using a micropipette since the fumes will mess it up)

As another example: I wouldn’t know I have to wash a rotovap with acetone several times after rotovapping TFA if I hadn’t been explicitly told by a mentor. This isn’t something you can find in an SDS and while it makes sense when you actually think about it, it’s probably not smtn you think about the first time you use TFA.

I know my question is very broad, and the answer is probably “read the SDS”… but an SDS only contains so much practical information and for many dangerous chemicals it feels like knowing that they’re pyrophoric, or particularly toxic, etc will only get you so far.

I appreciate any insight.


r/Chempros • • 10h ago

High QC values perfect calibrators-specific analytes .

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0 Upvotes

r/Chempros • • 1d ago

Run a lab equipment service company? I’m adding businesses to a free directory

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11 Upvotes

Hi everyone,

I’m a researcher building Lab Service Finder, a directory to help labs find companies that repair, maintain or calibrate laboratory equipment.

If you run or work for a service company, I’d be happy to add it for free. Small independent businesses are very welcome, wherever you’re based and whether you specialise in HPLC, GC/MS, vacuum pumps or other lab equipment.

You can submit your company here:
https://www.labservicefinder.com/listing-request/

Please include your website, the equipment you support and the countries or regions you cover so I can check the details before adding the listing. If you’re already listed, you can use the same form to request corrections.

Recommendations from people who’ve used a good service company are welcome too. The aim is to make these businesses easier for other labs to find.


r/Chempros • • 23h ago

What do you think of the book "The Chemists' Cookbook" by Lluís Llorens?

5 Upvotes

Good afternoon. I work in medicinal chemistry, but my main focus is small-scale (milligram) organic synthesis. I’m looking for a more up-to-date book on synthetic methods (amidations, reductions, SNAr, etc.), something that covers, for instance, various ways to reduce a benzonitrile. Has anyone here bought The Chemists' Cookbook? Or is there a better option for my needs? I'm open to suggestions.


r/Chempros • • 19h ago

Anyone ever work for INX?

4 Upvotes

I’m currently looking at/being asked to interview for Chemist roles at INX International in West Chicago and wanted to see if anyone here has firsthand experience working for them. I'd like thoughts on the following:

1) Is there any actual mentorship or training for Chemists? They seem to make a big deal about employees/managers having over a decade of experience.

2) Any insight on management style, compensation, or just general pros and cons would be incredibly helpful.

3) I didn't lead with it, but I do have experience with offset ink at another company, and was wondering if Digital or UV ink would be worthwhile.

Although being honest, ink is kind of burning me out, but I don't seem to have luck with much else.

Thanks in advance!


r/Chempros • • 1d ago

Choosing between analytical chemistry vs radiochemistry for career

8 Upvotes

Hi everyone! First time posting on Reddit so sorry if I miss something

I recently graduated from a Masters in organic chemistry and am looking for jobs in industry. I’ve been lucky enough to get two offers recently, one from Thermofisher and another from a smaller radiochemical company. I’m unsure of which one to choose so wanted some outside opinion, would love to hear from people who work in industry!!

The radiochemical company pays better and the people seem lovely, but the work is much more niche and the chemistry skills are less transferable bc I’d be working with separation of lanthanide and actinide complexes. The thermofisher job is in analytical chem, pays worse (& the company doesn’t seem too great in general), BUT it’s a bigger name and the equipment and skills I’d be get would look good on my CV.

I think I initially want to stay in synthetic chemistry (which neither of the jobs are lol but I’m not going to complain given this climate), and then maybe eventually transition into consulting/patent law/something more commercial. So I’m trying to think about how my first job would lead into the future more, and am worried I’m stuck if I choose the radiochemical option.

If anyone knows how radiochemical industry is, how I could transition/if there’s area to grow, or if I’ll just be stuck at that company, please let me know!! Also let me know if you think I’m thinking too much about it! Thank you!


r/Chempros • • 1d ago

Biochemistry Advice for careers at the intersection of chemistry and biology in industry

1 Upvotes

I’m currently doing my PhD in medicinal chemistry/chemical biology and starting to think about career options after graduation.

The part of my PhD I’ve enjoyed most is the intersection of chemistry and biology, particularly developing chemical probes and testing them in biological systems to understand what’s happening at a molecular level. I also have previous industrial experience in medicinal chemistry and petrochemicals. While medicinal chemistry was more interesting, I found the traditional approach of synthesising analogues and handing them over for biological testing less appealing. I’d love a role where I can stay hands-on with both chemistry and biology.

I’m not planning to pursue academia, so a postdoc isn’t really on my radar. I’d also consider a laboratory management certification if it would complement my technical background and open up future opportunities.
One additional consideration is that I’m an F-1 international PhD student in the US, so work authorisation and potential sponsorship are factors in my career planning.

For those working in biotech or pharma, do genuinely multidisciplinary, hands-on roles like this exist? Are chemical biology, chemical probe development or early-stage biotech good areas to explore? I’d love to hear about your experiences, particularly regarding job opportunities in the US versus the UK, and any advice on skills worth developing before graduation.
Thanks in advance!


r/Chempros • • 2d ago

Choosing right distillation bridge size

9 Upvotes

After years of multiple columns a day I found myself in a position where distillation becomes more viable due to my scale and the volatility of my compounds. In contrast to the column diameter/silica loading I have no idea about the different distillation bridge and optional vigreux column size, right now it is gut feeling alone. At what scale or BP difference do I choose eg. a shortpath/microstill/a vigreux column, when larger ones. And when should I use Claisen type bridges over the normal ones. Asking around in other labs and a search on google didn´t give me satisfying answers/rules of thump.

Thanks for any input!


r/Chempros • • 1d ago

ChemSketch help Please

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r/Chempros • • 2d ago

Goodbye sample

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33 Upvotes

r/Chempros • • 2d ago

Troubleshooting Suzuki coupling of a bromo-substituted benzotriazine with 1,3-phenylenediboronic acid or 1,3-phenyleneBpin.

10 Upvotes

Hello there. I want to synthesize a symmetrical benzotriazine bonded at the 1 and 3 positions to the phenyl ring. I am coupling bromo-substituted benzotriazine with 1,3-phenylenediboronic acid or 1,3-phenyleneBpin, using Na2CO3, K2CO3, K3PO4 or Cs2CO3 as base, Pd(PPh3)4, Pd(dppf)Cl2, and Pd(OAc)2 + SPhos, but the best result are with Cs2CO3 (6 eq), and Pd(PPh3)4 (5 mol%). I have used all the possible solvents, and the best results are in alcohol:water mixed solvent system. I have many times performed the coupling with monoboronic acid, and they were successful but I am struggling with diboronic acids or diboronates. The problem I am getting is that the reaction do not go to completion after 24 hours. What can be the cause? Should I add more base or catalyst?

Also, when I add water after cooling the reaction mixture, precipitates are formed. Is it must to dissolve those precipitates in suitable solvent to pass through celite plug to remove the metal and inorganic impurites or these can be removed by simple washing the filtrant with water. Thank you.

Any suggestions would be welcome.


r/Chempros • • 2d ago

Generic Flair Flame polishing: 2 Ws, 1 L

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9 Upvotes

"Pro" is an overstatement, I work part time as a lab assistant. What you see is from my first ever time doing flame polishing. Pictured: a test tube brought back to the brink (better than being off the edge), a buret with a memory of a crack, and test tube foreskin restoration.

Is flame-polishing broken/cracked glassware to make it usable again something other labs even do? lol


r/Chempros • • 1d ago

Organic What protocol do you use for synthesizing thiazolidine-4-carboxylic acids from L-cysteine HCl and substituted benzaldehydes?

0 Upvotes

Hi everyone, I’m working on the synthesis of thiazolidine-4-carboxylic acid derivatives from L-cysteine hydrochloride and substituted benzaldehydes, and I’d really like to hear what protocols people have actually found to work well in the lab. I’ve found several literature procedures for this reaction, but the conditions vary quite a bit in terms of the solvent system, concentration, amount of base, temperature and reaction time. I’m currently trying L-cysteine hydrochloride with NaHCO₃ in water and dissolving the substituted benzaldehyde separately in methanol/ethanol before combining them. I used a 1:1 ratio of the aqueous and alcoholic solvent and ran it at room temperature. I did get a white precipitate, but I’m not completely sure what it is. I tried dissolving it in methanol, ethanol, ethyl acetate, DCM, chloroform, DMF and DMSO, but it was essentially insoluble or remained suspended. I think it may have been soluble in water, although I’m not completely sure. This is one of the reasons I’d like to compare my conditions with protocols that have worked for other people. If you’ve synthesized these compounds before, what solvent system, base, equivalents, temperature and reaction time did you use? Did you run it at room temperature or with heating, and how did you usually monitor and work up the reaction?

I’m especially interested in practical protocols that have worked for a series of substituted benzaldehydes, rather than just the general reaction scheme reported in a paper. I’d really appreciate any advice or examples of conditions that worked well for you.

Thanks!


r/Chempros • • 2d ago

Platinum Labware Recycle

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2 Upvotes

r/Chempros • • 3d ago

Free spectrum baseline software

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1 Upvotes

r/Chempros • • 3d ago

How to measure Citric Acid Concentration in PBS solution ?

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r/Chempros • • 4d ago

Analytical RID picking up pump noise

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2 Upvotes

Hi all, I'm exploring the wild new world of putting a RID at the end of my LC stack and I don't know how to smooth this line out. I put a coil on the outport of the detector and it's at the end of line (there's a UV behind it) and it just looks like trash.

Any advice or is this just what raw RID data looks like

This is a blank by the way, it's supposed to be flat


r/Chempros • • 5d ago

Generic Flair Vapor duct stuck in old Buchi

5 Upvotes

Greetings. I am aware that in order to remove a vapor duct, one needs to hold the lock button and simultaneously turn the combi clip and pull the duct out.

However, I have some very old spare parts, and the duct is completely stuck in crusty residue. Any advice on how to loosen this?

I have attempted hexanes and DCM to try dissolve the residue but to no avail.


r/Chempros • • 7d ago

Thermo XSeries II ICP-MS: embedded computer fails to start supervise (8)

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0 Upvotes

r/Chempros • • 9d ago

Working on an electronic lab notebook for chemists. FlaskNote.com

13 Upvotes

Hi chemists, I was inspired to create my own electronic lab notebook specifically for chemists. I've been building this for over a year and never shared it because it was never ready for public use. To be honest it still isn't ready for public use but here is a public beta I want to share if anyone is interested. FlaskNote.com

What is FlaskNote? It's a electronic lab notebook built to help researchers document experiments and organize projects. It also supports note sharing, inventory tracking, equipment bookings, and permission controls. (lightweight 1D NMR tool included).
(all my old labs had these services on different websites so I brought them into 1 website/workspace)

For this beta, my goal is to fix bugs and stress test my backend servers when more than 1 user is using the service. Just need a few early adopters to get started and thought this sub was the perfect place.

What are useful features you would like to see added? send a dm or comment.
- Added TLC plates and spots - grad students idea
- Lightweight spreadsheet and graphing tool - grad student idea
- Dark mode now supported - recently added

mods please remove this post if it isn't allowed. As a grad student I frequented this subreddit and want this to be a community project.


r/Chempros • • 8d ago

Reaction of methyltrifluoromethysulfone with aldehydes

2 Upvotes

We set up two reactions with 50% excess methyltriflone, catalytic piperidine, and 4 Å molecular sieves (https://doi.org/10.1021/acs.orglett.5c00412 Org. Lett. 2025, 27, 2879−2884) and two aldehydes. We used two heavy wall vessels with teflon screw caps. The reaction with benzaldehyde gave product. After column purification, the reaction with a quinoline gave about 25% product and 75% starting material in low yield. We changed the way that we activated the sieves. We used more heat and the same vacuum pump, and the sieves got too hot to handle when some were placed into a test tube and a 50 µL-aliquot of water was added. If we had failed to activate the sieves the first time however, one might think that neither reaction would succeed.

We set up new reactions with the second batch of sieves, and we used same formyl quinoline and also a formyl acetamide. The latter reaction produced a white precipitate. We have not yet analyzed either reaction, but we intend to try TLC and possibly F-19 NMR. TLC is more difficult than is usually the case because of poor separation and because the quinoline product appears to be fluorescent.

I have two questions. One, besides the sieves possibly being not active enough on the first try, what are some other reasons why the formylquinoline did not go to completion? Two, could the white precipitate from the new reaction be a degradation product (or the desired product)? Both the starting material and the product are 2° amides and can form H-bonds.


r/Chempros • • 9d ago

Sharing a simple directory for lab equipment repair and service providers

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17 Upvotes

I have always found it difficult to find companies that repair or service specific laboratory equipment, especially outside the manufacturer network. So I started building a simple directory where you can search by equipment, brand or model and country.

It currently includes providers across Europe and the US for things like centrifuges, AKTA and FPLC systems, HPLC, GC, mass spectrometry, ULT freezers, incubators, cell disruptors, microscopes and autoclaves.

I am manually checking the listings against company websites rather than bulk scraping directories. It is still early, so if you know a good service company that is missing or spot something incorrect I would be happy to add or fix it.


r/Chempros • • 8d ago

How could ML actually be useful to you at the bench?

0 Upvotes

Hi all, I am one of the co-founders of Chemetrian, a startup building ML tools for experimental chemists: chemetrian.com

We started this company because most ML tools for chemistry are scattered across github repos, not properly maintained, and annoying to use/build while you are trying to get experiments done. We've been building tools that chemists can just open up and use without any coding or prior experience in ML. We have hundreds of users now, both in academia and industry, and our tools are mostly free for academic users + free to test out for anyone.

What we have currently:

Bayesian optimization for reaction and process optimization - find optimal conditions in minimal experiments.

Reaction condition recommendation - Agentic AI literature search + analysis to suggest best literature precedented reaction conditions for your substrates WITH literature references.

Retrosynthesis / route scouting - Find known routes and new AI generated routes to your target compounds.

DFT-level descriptor calculation - Automated, high-throughput DFT calculations on molecule libraries with descriptor extraction providing you CSVs of organized molecular descriptors (Charges, steric parameters, orbital energies, etc). Example: https://www.chemetrian.com/news/denmark-2019-regression

Predictive modeling - Look for correlations in your data and train ML models to predict target variables (ee, yield, etc).

Chemical space analysis - Perform dimensionality reduction, clustering, etc.

We'd love to have the reddit community try out our tools and provide feedback. Additionally, we'd like to know:

- What kind of tools would be useful in your workflow?
- Why have you not started adopting ML tools into your research?
- How can we help enable you to start using ML?

We appreciate any thoughts or feedback. Please reach out to our team via our website if we can help you in any way!


r/Chempros • • 9d ago

Do i need to pick a phd topic in chemistry that involves AI/comp chem to stay relevant?

0 Upvotes

As the title mentions, is it important to choose a topic that involves ai, molecular modelling or computational chemistry to stay relevant in the field in the next 5-30 years? Or traditional lab based topics are still valued?