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Author Topic: Machine learning for infrared spectroscopy  (Read 1692 times)
Zanthius
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Machine learning for infrared spectroscopy
« on: February 02, 2018, 10:55:08 am »


I am thinking that if we develop good HPLC-IR systems, then we can analyze our blood for vitamin definiciencies much more cheaply. Maybe we can even have such machines in our homes.  

I actually find it quite insane that most hospitals are using HPLC-MS systems, even though it probobly would be sufficient for them with much cheaper HPLC-IR systems.
« Last Edit: February 02, 2018, 12:15:05 pm by Zanthius » Logged
Death 999
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Re: Machine learning for infrared spectroscopy
« Reply #1 on: February 02, 2018, 04:29:22 pm »
That's a thought. I've definitely looked at spectra and thought, "I have no idea what this means."

I don't know if there's enough good information in the spectrum to get that out, though.
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Zanthius
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Re: Machine learning for infrared spectroscopy
« Reply #2 on: February 02, 2018, 06:03:40 pm »
Quote from: Death 999 on February 02, 2018, 04:29:22 pm
I don't know if there's enough good information in the spectrum to get that out, though.

The famous chemist Robert Burns Woodward that won the nobel prize in chemistry in 1965, is supposed to have been able to read molecular structures from infrared spectra. However, even if we might be able to prove that it is impossible to predict molecular structures from IR-spectra with 100% certainity, it doesn't mean it is impossible to make highly reliable predictions. So a machine learning algorithm might for example say that it believes it to have a specific molecular structure with a 95% probability.

If however the machine learning algorithm only searches for mathces to specific molecules (for example vitamins), then it can probably do it with a much higher level of certainity. So for routine checks at hospitals it shouldn't be a problem.

There are databases with IR-spectra available on the Internet (https://www.researchgate.net/post/Does_anyone_know_a_good_and_free_online_database_of_IR_spectra), so anybody with an Internet connection can start making a machine learning algorithm for this right away.
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Scalare
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Re: Machine learning for infrared spectroscopy
« Reply #3 on: February 05, 2018, 02:58:29 pm »
Before we all get our hopes up that your idea can actually fix things:
What is your expertise in this subject matter?
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Zanthius
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Re: Machine learning for infrared spectroscopy
« Reply #4 on: February 05, 2018, 03:46:47 pm »
Quote from: Scalare on February 05, 2018, 02:58:29 pm
Before we all get our hopes up that your idea can actually fix things:

You shouldn't, unless you have a basic understanding of what I said.

Quote from: Scalare on February 05, 2018, 02:58:29 pm
What is your expertise in this subject matter?

This seems like an appeal to authority, which is a cognitive bias: https://en.wikipedia.org/wiki/Argument_from_authority

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One of the great commandments of science is, "Mistrust arguments from authority." ... Too many such arguments have proved too painfully wrong. Authorities must prove their contentions like everybody else.

And here:

Experts vs. Dart-Throwing Chimps



https://investingcaffeine.com/2012/07/08/experts-vs-dart-throwing-chimps/
« Last Edit: February 05, 2018, 04:04:20 pm by Zanthius » Logged
Scalare
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Re: Machine learning for infrared spectroscopy
« Reply #5 on: February 05, 2018, 05:03:30 pm »
Quote from: Zanthius on February 05, 2018, 03:46:47 pm
Quote from: Scalare on February 05, 2018, 02:58:29 pm
Before we all get our hopes up that your idea can actually fix things:

You shouldn't, unless you have a basic understanding of what I said.

I am actually a well versed programmer with experience in machine learning. But not the medical/biological experience.

Quote

Quote from: Scalare on February 05, 2018, 02:58:29 pm
What is your expertise in this subject matter?

This seems like an appeal to authority, which is a cognitive bias: https://en.wikipedia.org/wiki/Argument_from_authority
So that means that we should trust you without you having authority?
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Zanthius
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Re: Machine learning for infrared spectroscopy
« Reply #6 on: February 05, 2018, 05:15:40 pm »
Quote from: Scalare on February 05, 2018, 05:03:30 pm
I am actually a well versed programmer with experience in machine learning. But not the medical/biological experience.

Well, I probably have more experience with chemistry than with programming.

Quote from: Scalare on February 05, 2018, 05:03:30 pm
So that means that we should trust you without you having authority?

No. You shouldn't trust me no matter what.
« Last Edit: February 05, 2018, 05:53:09 pm by Zanthius » Logged
JadeBrown
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Wanna Discuss Something
« Reply #7 on: September 12, 2020, 09:00:22 am »
I want to discuss something related to this forum, i am new here and i want to know the rules of this forum. Can anybody tell me about this?
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JadeBrown
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Discussion about this forum
« Reply #8 on: September 18, 2020, 02:57:46 pm »
What type of topics can be posted here, what things we can post in off-topic boards?
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Serosis
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Re: Machine learning for infrared spectroscopy
« Reply #9 on: September 20, 2020, 10:14:46 am »
Anything you want as long as it's not spam, porn, or attacking others.
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Re: Machine learning for infrared spectroscopy
« Reply #10 on: September 21, 2020, 09:08:47 am »
The titles of the three forums are petty self-explanatory.
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paulhan
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Re: Machine learning for infrared spectroscopy
« Reply #11 on: March 30, 2021, 01:35:19 am »
I work in a hospital lab. My educational background is just a BS in biochemistry, so I'm familiar with the techniques you posted. I've been working in a clinical lab for several years now.

I'll be a bit blunt here. What we use are analyte specific chemiluminescent assays to determine concentrations of analytes in serum. We don't use NMR, although one of our sub-labs that monitors metabolic deficiencies (usually in newborns) does use a HPLC-tandem mass spectrometer.

The easiest way to think about the real world version of this is working with a hundred-thousand dollar Easy-Bake Oven. A manufacturer will supply you with what you need, such as QC, reagent, the instrument and you load everything on correctly. You place the serum/plasma/urine/whatever onto the instrument and it will eventually give you a read out so long as the QC passes which validates the result.

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