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Questions tagged [chemometrics]

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statistics used in chemistry.

117 questions
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8 votes
3 answers
176 views

I am relatively new to statistics and would appreciate some guidance on whether my analysis approach is appropriate. What I have: I measured concentrations of 80 different substances. There are three ...
hiz's user avatar
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0 votes
1 answer
117 views

I am trying to use regression to analyze a titration, I have the following relationship that I know should fit the data, but $V_b$ is the independent variable and $\left[H^+\right]$, which is $10^{-p\...
austinian's user avatar
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1 vote
0 answers
39 views

I am doing an analysis on NIR spectra of which I am trying to measure a physical property which I mostly expect to be scatter. However my samples have a complex surface morphology and I need some ...
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3 votes
3 answers
139 views

$\newcommand{\ysignal}{y_\text{signal}}$ $\newcommand{\ystray}{y_\text{stray}}$ $\newcommand{\noise}{\varepsilon}$ I'm developing a Bayesian model to perform a baseline correction on mass spec data, ...
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0 answers
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I am trying to get the global bayesian fit and local fit for the raw data curve of a Bio-Layer Interferometry (BLI) experiment. In a BLI experiment, you are first coating the tip of a sensor with ...
Cobalamin's user avatar
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1 vote
1 answer
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When interpreting loadings for different principal components in PCA, sometimes the same variable will have a positive loading for one PC, and a negative loading in another PC, despite both PCs having ...
IMESS's user avatar
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0 votes
0 answers
60 views

I'm not sure this is even the forum to ask but maybe you can help. I have information on pesticides sprayed in a given 6 hectare location. The information is given like this: So, I know that 3273....
Emily's user avatar
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4 votes
2 answers
141 views

A recent question addressed a regression where a chemical was treated with a mixture having a particular concentration, to see the proportion of the chemical that converted to a new substance. The ...
Dave's user avatar
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3 votes
2 answers
286 views

I am writing mass spectrometry data reduction software, and have found myself in the awkward position of needing to estimate errors on negative intensity measurements. While obviously the ideal ...
ohshitgorillas's user avatar
  • 263
2 votes
0 answers
79 views

There is this new technology to obtain and store heat from surface water: In summer, a machine pumps heated water from a lake against a heat exchanger. The heat is transferred to an underground water ...
Karen's user avatar
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3 votes
1 answer
110 views

Say I have a molecule that contains 9 atoms. For each atom, I have calculated the properties as prop_1, prop_2... prop_5 using a certain methodology. To check if the methodology was stable, I ran the ...
Pro's user avatar
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0 votes
0 answers
67 views

I am developing Python software for reducing residual gas analysis mass spectrometry data, specifically focusing on outlier detection via helium-3 spike intensities. We use helium-3 as a reference ...
ohshitgorillas's user avatar
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1 vote
1 answer
99 views

Let's say that, with a measurement device, we have a linear relationship between an output measurement I (in mV) and the concentration ...
Basj's user avatar
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81 views

I've measured in laboratory the wavelength of the emission lines of an unknown element. I now have these values in a set (called x) along with their relative errors. Now I need to compare my ...
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1 vote
0 answers
56 views

I have to measure the cross-correlation between different time series in my dataset. The dataset contains 9358 instances of hourly averaged responses from an array of 5 metal oxide chemical sensors, ...
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