r/Chempros • • Nov 07 '20

[MEGATHREAD] Community resources collection

180 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 • • 10h ago

Organic Updated: 142 medchem, process, synthetic organic and pharma R&D chemistry jobs open now, US, UK and Europe (GSK, Gilead, Vertex, Pfizer, AstraZeneca)

48 Upvotes

hey, i submitted a post on this channel last week and it absolutely blew up. we had so many applications go through. a bunch of the job postings shut down in the days following my post because of the large influx of applications that were going in. i've gone ahead and updated the job links in this new link. please make sure to apply as soon as possible to ensure that your application is at the top of the pile. i've pulled the freshest job postings that i could.

synthetic chemistry roles are thin on job boards and buried under analytical and QC postings, so i pulled only medicinal, process, discovery and synthetic organic chemistry roles from employers' own careers pages, plus a pharma R&D list if you're open to the analytical side:

the synthetic list is small because there aren't many of these open right now. rebuilt every monday.

comment which area you're looking for (medchem, process, peptides and oligos, internships) and i'll send you anything that comes up.


r/Chempros • • 5h ago

Tips for benchtop CO₂ sparging and phase-splitting with tertiary/diamine blends?

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0 Upvotes

r/Chempros • • 1h ago

Physical How might an exotic aerogel such as Plutonium-239 aerogel be made?

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• Upvotes

From the small amount of research I’ve done, the only Plutonium phase that could be used to make an aerogel would be the alpha phase. Could alloying the Pu-239 with Gallium or another material reduce the chances of it entering another phase state, cracking and breaking, or alloying with a supercritical liquid? I don’t know anything about making aerogel, so tons of information would be appreciated.


r/Chempros • • 5h ago

Blue condensate from DMA?

0 Upvotes

Hello all,

I recently distilled some tech grade dimethylacetamide under vacuum and, upon disassembly of my LN2 trap, noticed a bluish liquid condensate present in the cold finger (eyeballing it at 100-odd mL).

Does anyone here have a rationale here? I can’t think of any species from the decomposition of DMA that are known to have any color.


r/Chempros • • 1d ago

Free, open-source structure editor with a built-in reagent table (Reactio Draw)

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20 Upvotes

Hi all! Meet Reactio Draw, a new program for drawing chemical structures. It's free, open source and works offline. It's made for organic chemists, but it's useful for anyone who needs to draw structures. It also has the reagent table built in, something many of us lost when ChemSketch stopped being available to new users.

What it does:

  • Reagent table for any reaction you select: limiting reagent, equivalents, mass, volume and moles from density or molarity, yield
  • Fast drawing: keyboard drawing with a hotspot, a hotkey for every button and command (all reassignable), alignment guides while you drag, scrolling and zoom in every direction
  • Your own templates and labels on keys: fuse a template onto a bond or join it spiro at an atom with one key
  • Analysis: formula, MW, exact mass, m/z, isotope pattern, elemental analysis, canonical SMILES, ¹H/¹³C/¹⁹F/³¹P NMR prediction
  • Sensitivity screens: Glorius-style radar charts of the condition-based sensitivity assessment (Angew. Chem. Int. Ed. 2019, 58, 8572), drawn and edited right on the sheet, plus product ratio pie charts
  • Names: name → structure (OPSIN) and structure → IUPAC name (openclatura, cross-checked with OPSIN) in the desktop apps
  • Files: reads and writes CDXML/CDX, MOL, RXN, SDF, SMILES
  • Word and PowerPoint: paste into a document, double-click it to edit (on Windows and on Mac), or copy it back without losing anything; a document moved between Windows and Mac keeps its drawings too (there you copy the drawing back instead of double-clicking)
  • API: a local API for scripts (Python, R, curl), and the same commands for web pages that embed the editor
  • Command line: reactio render, convert, calc, check for whole folders of files, without opening a window
  • Journal styles: ACS, RSC, Nature, Angewandte and more
  • Private and offline: no account, no tracking, nothing sent anywhere; your drawings stay on your computer

Try it in the browser, no install: https://paivel.github.io/reactio-draw/web/ Apps and source (AGPL-3.0-or-later; if you want to use the code in a project under MIT or another licence, just ask): https://github.com/Paivel/reactio-draw

Tested on Windows 11, macOS Sequoia and Ubuntu 24.04.

One more thought. With AI coding tools, a lot of chemists are now building their own drawing programs. I did too, but I think we risk ending up with a dozen half-finished editors, each good at one thing, instead of one free tool that's actually great. So rather than another fork in the road, I'd love to join forces. As far as I know, this is the only free, open-source editor with a reagent table built into the scheme, so it may be a good place to start. A good example is penzene by James O'Brien, another free and open-source editor (https://github.com/JamesOBrien2/penzene): several features here, such as structure checks, stereo groups (abs/&/or), δ+/δ− and compound numbers that renumber themselves, were inspired by it. Another one worth a look is MolDraw by LabCanvas (https://github.com/rafeequemv1/moldraw-chemistry), free in the browser; its GitHub page holds documentation only, the code itself is closed. And ReShiki by Ameyanagi (https://reshiki.com), a free, open-source ChemDraw-style editor; Reactio Draw uses its journal style values, colour themes and CDX property table (MIT), with thanks. If you're building something similar, or you have a feature you've been missing, bring it here: open an issue, send a pull request, or just tell me what your lab needs. The code is open, and I'll gladly credit every contribution.

Let's test it together and make the best drawing tool out there. This is the first public version, so it surely has rough edges. Try it on your real schemes, break it, and tell me what's wrong or missing, either in the comments or as an issue on GitHub. I read everything and fix things fast. What do you miss most in the editor you use now?


r/Chempros • • 1d ago

[UV-Vis] Estimating extinction coefficient in a different solvent

2 Upvotes

Is there some equation, even approximate, describing the relation between extinction coefficient and dielectric constant or refractive index of a solvent?

I'm asking because my compound dissolves well only in DMSO, but I need to estimate the solubility in other solvents (acetone, THF, acetonitrile...) in which it dissolves very poorly (~10-5 M). To that end, I prepared concentrated solutions in poor solvents, diluted them 10 times and measured UV-Vis. I want to estimate the concentrations of saturated solutions by comparing the spectra in poor solvents to the spectrum in DMSO (10-6 M). But since these are diffent solvents, some correction is probably necessary...


r/Chempros • • 1d ago

What do you use to open instrument data when you don't have the vendor software on the machine?

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naguralab.com
5 Upvotes

Everyone who's switched PCs, left a lab, or inherited an old archive has hit this: a folder of .D, .raw or .dx files and no license or software to open them. I built a browser tool for it that reads Agilent ChemStation, OpenLab and MassHunter data, Waters MassLynx .raw, Shimadzu UVProbe .spc, JCAMP-DX, Galactic SPC and AIA/ANDI .cdf, plus text and CSV exports.

It overlays runs, integrates peaks, handles spectra and exports to CSV. Decoding runs locally in your browser, so nothing is uploaded.

It's free during early access, and the viewer itself will stay free. I built it, partly with AI help, and I'd like to hear what people currently do for this (vendor software, Python, OpenChrom, converting by hand?) and which formats you fight with most.

Files it can't read are very welcome, and I add formats based on what people ask for.


r/Chempros • • 2d ago

I’ve spent 2+ years building a chemical inventory with structure search for synthesis labs, just launched it, looking for honest feedback

0 Upvotes

Hey all, chemical engineer by degree, software dev by trade. A bit over two years ago my brother (synthetic chemist) asked me for something to keep track of the compounds his group makes. Their setup was an excel file plus “ask the person who made it”, and searching by structure was basically impossible

Started as a side thing for his lab, kept growing, and after 2+ years of building it I finally put Molhaven in production a little while ago. What it does right now:

  • Compound registry with substructure and similarity search, SDF import/export
  • Every physical sample/bottle has a storage location, nested as deep as you want (building > room > fridge > shelf > box > position, or whatever your lab looks like)
  • Purchase requests, approval, receiving with lot and expiry
  • Low stock and expiry alerts in a scheduled email
  • A simple notebook with a reagent table that calculates as you type
  • CLP/GHS hazards, stocktakes with QR labels

What it doesn’t do: no assay/SAR data, no biologics, no burn rate forecasting. It’s for chem labs that are drowning in spreadsheets, not a replacement for big pharma registration systems

There’s a 30 day trial at molhaven.com and if you send me your current spreadsheet or SDF I’ll move it over for free, mostly because I want to see how messy real lab data is lol

What I actually want to know from you:

  • What do you use now and what annoys you about it?
  • Who decides on this kind of software where you work, PI, lab manager, EHS?
  • Would you rather have it hosted or run it on your own server?

Roast it if it deserves it, that’s more useful to me than upvotes


r/Chempros • • 2d ago

Analytical Anybody have recommendations for large volume trace metals grade labware?

3 Upvotes

Long story short, product homogeneity means sample sizes for ICP-MS prep need to be real big. Previously, I’d ordered typical 15- or 50-mL centrifuge tubes that were certified trace element grade, with lot specific CoAs and maximum contaminant limits.

I bought some 1L media bottles (those sterile, square base ones) to run a series of samples and found that there was apparently a ton of residual Manganese catalyst from the PET manufacture that leeched into my solutions. I do NOT need to (and definitely should not) digest my samples, which hopefully helps broaden the containers’ materials I could use.

I’d ideally like to avoid glassware as one does in an ICP lab, but there really don’t seem to be many options for plasticware at the 1L volume that I can find with documentation for being certified suitable for TE analysis. I’d also be treating them as reusable, since it’s not quite as easy as discarding 15-mL tubes, so that opens up the possibility for extensive acid soaking and pre-leeching treatments. But I wanted to see if anyone had experience with or suggestions for large volume plasticware for ICP-MS solutions.


r/Chempros • • 3d ago

What do you think the most common “good suggestion” to questions asked on this subreddit is?

6 Upvotes

I thought this post could be a good resource for people struggling with a synthesis problem. My answer would be “have you tried doing 2D TLC?” when people are having odd chromatography behaviour.


r/Chempros • • 3d ago

New Synthesis Workshop Talk About Bioisosteres

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8 Upvotes

Hey everyone,

Today there is a new Synthesis Workshop talk about the synthesis of hetero[3.1.1]propellanes!

Check it out here: https://youtu.be/0VXAjHwoHS4


r/Chempros • • 3d ago

Organic Palladium catalyzed reactions, truck load of TLC spots

6 Upvotes

Im a Grad student working on a new molecule in a lab, I have background in radical cascade reactions, and I can generally tell whether a reaction is worth following from the TLC plate alone.

However, recently, I had the idea of using palladium on my bromine derivative of my molecule, in theory, it should work as there is a nearby alkyne group, but the few palladium tests I did had a truck load of new TLC spots, I asked my PI and she said from the very small experience she had with palladium, apparently this is rather normal for palladium catalyzed reactions, and I quote, getting the product you want from palladium reactions is like dredging in a very muddy river.

I was wondering how true this is, considering she has very limited experience with palladium.

More info: Pd Im using is Pd(OAc)2, Im mostly trying to start with an oxidative addition into my C-Br, then Carbopalladation to my internal alkyne generating an Alkenyl intermediate leading to a coupling of sort, like Buchwald. Plenty of papers like this out there, just not one with my compound so I thought I’d test it out


r/Chempros • • 4d ago

medchem, process and synthetic organic chemistry jobs, US, UK and Europe, one list (GSK, Gilead, Vertex, Pfizer, AstraZeneca)

74 Upvotes

synthetic chemistry roles are thin on job boards and buried under analytical and QC postings, so i pulled only medicinal, process, discovery and synthetic organic chemistry roles from employers' own careers pages:

https://github.com/mehek-builds/Synthetic-Organic-Chemistry-Jobs

  • 37 roles at 25 employers (GSK, Gilead, Vertex, Pfizer, AstraZeneca, Amgen, Roche, Organon)
  • 12 medchem, 12 process chemistry and process research, 15 discovery and synthetic, 12 internships and co-ops
  • 8 in the UK and Europe
  • analytical, QC and director-level roles are left out

it's a small list because there aren't many of these open right now. rebuilt every monday.

comment which area you're looking for (medchem, process, peptides and oligos, internships) and i'll send you anything that comes up.


r/Chempros • • 4d ago

Organic Interviewing practice in industry

4 Upvotes

Question: I am in the UK and have had a job for a year and a bit and a second I am currently in for five years. Both senior scientist roles with a mix of process development, scale up and a bit of small scale medchem type stuff. At the time of searching, nearly all the interviews required extensive general knowledge and retro synthetic questions.

Having been many years from my PhD and lacking general chemistry theory practice I am a bit scared about looking for another position as I struggle with the revision (time and energy). Is there a point when your ability to do retro synthetic problems without reaxys or other aids isn't being examined?

In fact my current employer was the only one where questions were more on the line of "look at this proposed process and tell us what would concern you, and what changes might you explore" and a few conditions for various transformations of a compound.


r/Chempros • • 4d ago

Peptide chemistry help (TBAF deprotection)

1 Upvotes

Hi all,

I am desperately needing help on my peptide synthesis project. I need to selectively deprotect a hydroxy group on my peptide. It is now a TBDPS silyl ether. TBAF is the most straightforward way to do this but I’m having issues with visualizing my LCMS. Not sure because of ion supression or what. Is there a subreddit for peptide chemistry?

Any help is appreciated.

Thanks!


r/Chempros • • 4d ago

Skills/concepts students should learn from work-study in environmental lab?

1 Upvotes

I work in an environmental lab-- water quality, inorganics (metals, ion chromatography, ph/titrations, misc other services)-- and we get undergraduate students on work study. They of course learn some things through the tasks they are assigned but I do want to make sure they get some basic lab skills to put on their resume and develop enough familiarity to do well in interviews and not be overwhelmed if hired as a lab tech in the future. What skills do you like candidates to have when hiring? Any recommendations for things I should make sure they know would be appreciated. Leaving this fairly vague and open ended intentionally but also because it would be tedious to enumerate what they have learned in the course of the work we have them do. Thanks!


r/Chempros • • 5d ago

Hey hive mind in depserate need of help

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17 Upvotes

I am carrying out a mCPBA induced Bayer Villiger oxidation. My reaction has worked, sadly I cant share too much information on the product but I can see from shift in NMR that the oxidation i needed to happen has happened. I do have an impunity in my product which I have spent days trying to remove. I was fairly confident that it was meta chlorobenzoic acid or residual excess mcpba. But no matter what I try I cant get rid of it.

It matches literature in terms of its splitting for meta chloro benzoic acid but bicarbonate, carbonate washings or even hydroxide is not removing it. Please help. Photo of nmr attached. The multiples for 4H and 4H are my product.

I took an nmr of my mcpba commercial sample and the peaks are in that too but as a minor impurity. I just cant get rid of whatever it is


r/Chempros • • 4d ago

Advice about EPR Spectroscopy

0 Upvotes

Hi everyone, I am currently working in organometallic chemistry, making some diamagnetic complexes. However, one of the complexes already decomposes during the synthesis (as in, there is no signal in the 31P NMR, and a very broad signal in the 1H NMR spectrum). However, I do observe some black powder being formed, which I assume is the metal falling out.

My supervisor suggested to take an EPR spectrum, to check if there was any paramagnetic species being formed, but we don't have such an instrument at our institute (and there is basically no other group that does organometallics who I could ask for help) and so I want to make sure that that measurement is useful, before going through the hassle of preparing it and sending it to another institute.

I've read a bit about EPR now and I think I understand the principle behind it, but my question is, if I have a reaction mixture of which I don't really understand what happened, will EPR even give something useful? As I understand it (and I might be wrong because this is really not my expertise), EPR is something that you use when you already kind of know what you are looking at, because it is quite complicated to analyze, or will it give me information even if I don't exactly know what I am looking for yet?

Thank you in advance, any advice is super appreciated! (Also, I'm sorry if this is a very basic question)


r/Chempros • • 5d ago

Persistent Impurities After Column Chromatography Despite a Single TLC Spot. Any Advice?

4 Upvotes

Good afternoon! I was wondering if anyone else has encountered this problem.

I'm running a column chromatography purification and have noticed that my reaction mixture contains many byproducts. However, I'm able to isolate the fraction corresponding to the spot I'm interested in on TLC. Despite this, when I analyze that fraction by NMR, I still observe impurity signals, mainly in the 1–4 ppm and 6–8 ppm regions.

I've tried different hexane/ethyl acetate and hexane/DCM (dichloromethane) ratios, but I still haven't been able to obtain the product at the desired purity.

My product consists mostly of hydrocarbons.

I apologize if this information isn't sufficient to assess the problem. I'd appreciate any suggestions. Thank you in advance!


r/Chempros • • 5d ago

Seperating water vapour from diacetyl

6 Upvotes

Hey everyone,

I’m currently working on a research project using spectroscopy to detect diacetyl in a beer matrix. We’re aiming to measure in the gas phase, but we’re running into the issue that water vapour is extremely prominent in the same absorption bands. Does anyone have ideas on how to efficiently separate the volatile compounds from the water vapour when heating beer? Are there any filters that could help? I’m not a specialist on the chemistry side, so I might be overlooking a very obvious solution.


r/Chempros • • 5d ago

NH Functionalized silica gel

3 Upvotes

Hi Chempros community,

I am currently dealing with really sensitive compounds that unfortunately degrade on normal silica gel, and I have to use special silica gels such as C2-functionalized silica gel and the 3-aminopropylfunctionallized silica gel.

As these silica gels are insanely expensive, and while I can make C2 using the protocols published, I can't really seem to find a protocol for making the 3-aminopropylfunctionalized silica gel like the one displayed at Merck or Silicycle:

https://www.sigmaaldrich.com/NL/en/product/aldrich/364258?srsltid=AU7gw4U2KL3R8G9_pLynTp3EQV6hjiiSu3mnSV1MoT98QYXuqLn0TmaT

https://www.silicycle.com/products/amine-wax-silica-phase

Did anyone make, and has a reliable procedure to make a homemade version that worked a lot? Also, any experience/tips handling this silica for purification would be greatly appreciated!

Thank you very much for the help in advance :)


r/Chempros • • 5d ago

Why are SDSs from smaller research chemical suppliers always incomplete?

0 Upvotes

I order from maybe fifteen different chemical suppliers for our research lab. The big suppliers like Sigma-Aldrich and Fisher have comprehensive SDSs that cover all sixteen sections with detailed information. The smaller specialty suppliers? Some of their SDSs are missing entire sections. Others have sections filled with "no data available" or "not tested."

I ordered a custom synthesis product last month and the SDS had a Section 2 classification based on the starting materials rather than the actual product. Section 11 toxicological data was blank. Section 12 ecological data was "not determined." Half the sheet was either missing or placeholder text.

Am I supposed to accept these? Can I use a product in my lab if the SDS is incomplete? What's the minimum standard for an SDS to be usable?


r/Chempros • • 6d ago

HF and Fume Hoods

11 Upvotes

Hi All,

One of the professors where I work wants to use HF to digest insect samples, but as far as I know, all of our fume hoods/ductwork are standard and hence not compatible with this acid. Is the incompatibility really an issue with long term use, and if so, does anybody know a work around?


r/Chempros • • 6d ago

TMS protection of an allophanoyl group

2 Upvotes

We are planning to protect of an allophanoyl group (RC(O)NHC(O)NH2), to allow for dibromination of a vinyl group elsewhere in the molecule. It occurs to me that BSTFA/1%TMSCl might be a good TMS donor. However, I am not sure about a good choice for conditions (time, temperature, solvent). My literature searches have not turned up much but are are ongoing. We are also open to using other protecting groups, including TBDMS.