Chemist wants software that uses principles of organic chemistry and physical chemistry to predict chemical bond energies, and use these to predict molecular fragmentation.


"I work in the analytical chemistry field.

We have difficulty identifying unknown molecules in many of our samples, even when we use a device called a mass spectrometer.

A good software program that would help us would be able to quickly identify molecules based on their fragmentation signatures (something called 'tandem-MS' or 'MS/MS'). In theory, the fragmentation of molecules is highly diagnostic and specific. However, we only can identify molecules that have fragmentation information (mass spectra) in publicly accessible databases and libraries.

It would be enormously helpful to be able to have a software program that uses principles of organic chemistry and physical chemistry to predict chemical bond energies, and use these to predict molecular fragmentation. Additionally, it would be super helpful to have the software recognize special circumstances in which typical molecule fragmentation rules wouldn't apply (e.g. neutral loss of CO2 during fragmentation due to "McLaffery-like" rearrangements involving carboxylic acids and accessible hydrogen atoms positioned near electrophilic functional groups).

This software would easily be worth $30,000 to our research group, but larger companies, such as Thermo Electron, Agilent, and Bruker Daltonics would probably pay $100,000's to $1 millions for such software if it worked reliably as it would solve a long-standing challenge in our field of chemistry. I would be interested in speaking to a software developer if they truly believe that they could create such a tool. However, they would first need to review several of the existing tools that chemoinformaticians have already attempted to develop, as this is an enormous challenge and most academic tools to-date are subpar."



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  • Upvote this opp and I'll reach out to people in this industry to see if there is widespread demand.

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5 months ago

Dear Chemist who posted this. I just wanted to let you know that I'm writing a fictional play about a scientist and I used your request for this software as inspiration because I think that the fact it is theoretically possible to predict what happens to molecules when they split up is really poetic. I hope you're cool with that. I'd love to cite you since there is no way I would've know about this if I hadn't stumbled across your request and I'd be happy to share my work when it's done. Let me know the best way to proceed. Thanks!

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7 months ago

I'm a physics undergrad and I've been programming since 2004. I would love to take a look at a challenging and profitable opportunity. Do think we should get in touch?

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6 months ago

Hi, I am software developer with 10+ years experience. It is quite interesting project for me. Let me know if we can have a Skype call on it. Regards

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5 months ago

Contact me. Working on the idea. Email: johomurk@gmail.com

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5 months ago

Hi, I'm a software developer with a chemical engineering undergrad degree and I'm interested in solving this problem. Feel free to email me on yqnglu@gmail.com or put me in touch with the author. thanks

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6 months ago

How can I get in touch with them? I can not promise anything until I see the data and have a better understanding of the accuracy requirements. I don't have experience in that specific field but, I do have experience with writing software that can make predictions and classify samples. Feel free to refer to my website which is in my bio, it includes a way to contact me.

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6 months ago

Hi, I'm a professional software developer with research experience in numeric simulations and I might be able to help. How can we get in touch? Thanks!

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