Questions tagged [chemistry]

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3
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0answers
14 views

How do I record randomly assigned data succinctly in a table

Please forgive me if I am posting this in the wrong forum. Here is the context of my question: I am conducting a drug trial, of sorts. I have 7-8 potential candidates for the treatment. Between ...
1
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1answer
25 views

Clustering data based on correlation

I have a dataset where each row represents a sample and each sample is described by its chemical composition. You can see the 10 first rows of the dataset in figure 1. Figure 1 - Each row represent a ...
0
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0answers
16 views

Does this problem satisfy markov properties to be modeled as HMM?

I want to model a chemical reaction network which is defined by a stoichiometric matrix $\nu^{s\times m} $ where $s$ is the number of participating species and $m$ the number of chemical reactions. If ...
2
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1answer
48 views

Function to fit acid reaction curve

Data in the image below shows a variable DME reacting to the increase in acid concentration. It looks like it has a very fast increase from when the concentration is raised from 0 to 0.5 and then a ...
3
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0answers
29 views

How to estimate the uncertainty of a function that has to be solved numerically

Consider I have a function: $PV_m^3 - PbV_m^2 +aV_m+ab=RT$ In this example I have measured the uncertainties in $P$ and $T$ experimentally and the errors in $a$ and $b$ can be assumed to be zero. ...
2
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0answers
28 views

Adjacency matrix of amino-acid residue [closed]

How to get the mathematical representation of the chemical bonds in protein residue or the whole protein? Is it possible to get the connectivity matrix or a pairwise description? The example in the ...
1
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0answers
18 views

Can one use parametric regression tests (e.g., Pearson's R2) on summary statistics (that are normal) derived from non-normal data?

Can one use parametric linear regression tests (e.g., Pearson's R2) on summary statistics (e.g., mean and median) that are normal but derived from non-normal data? I am specifically dealing with mean ...
2
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2answers
236 views

Intersections of chemistry and statistics

I am asking this question for a friend who knows a lot of chemistry and is now studying statistics, primarily since he heard this is the age of data and one should know statistics. However, he is ...
3
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1answer
91 views

Dimensions of clustering results

My PhD research (computational organic chemistry) often generates large data sets (>10000 entires) of 'conformers' - where a conformer is basically the spatial arrangement of atoms in space. From ...
0
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1answer
45 views

Analyzing a chemistry experiment - Sampling without replacement

I've been reviewing the results of an interesting chemistry experiment a colleague of mine was conducting, and she sought some help analyzing the results. Would you be able to help, please? The ...
2
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0answers
55 views

Correlation between chemical analysis results

I have performed chemical analysis on a sample and the resulting data is something like this: "Carbon: 1.2%, Iron: 50%, Vanadium 2.3% ..." and so on. I have 25 sets of similar data taken from other ...
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0answers
74 views

What kind of neural network for varying size input & multiple values to predict

I am fairly new to neural networks, I have experience implementing a few simple CNN and RNNs. I really appreciate any advice. I am looking to train a NN to predict the binding affinity for protein ...
1
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0answers
22 views

Find (latent) variables which correlate with age of samples (Time series correlations)

I have 8 samples of whisky which are all from the same producer, matured in the same type of casks. However, the casks were (naturally) different. My ages range from 5 years to 32 years old, but ...
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1answer
274 views

Elementary Statistics book using Chemistry Data Sets

I searched a lot but could not find an Elementary Statistics book using Chemistry data sets for examples and exercises. I would highly appreciate if someone point out me such books.
2
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1answer
103 views

Choice of statistical test - confirmation

I want to know if I'm choosing the right statistical test for my situation. Description: In a production process there are several places where wastewater is created (lets call these "spots", spot 1,...
21
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1answer
1k views

When if ever is a median statistic a sufficient statistic?

I came across a remark on The Chemical Statistician that a sample median could often be a choice for a sufficient statistic but, besides the obvious case of one or two observations where it equals the ...
1
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0answers
43 views

Evaluating a clinical test

I need to evaluate a test (posterior predictive value) but the test results can change based on certain other independent factors. Let's say my test measures a biochemical value but depending on what ...