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factor of lowest signal also for profile data
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corinnabrungs committed Jan 22, 2024
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Mass detection can be done with the following six algorithms:

- Factor of lowest signal
- Centroid
- Factor of the lowest signal
- Exact mass
- Local maxima
- Recursive threshold
- Wavelet transform
- Auto

## **Centroid**
## **Factor of lowest signal**

:material-lightbulb: This mass detector is suitable for already centroided data.
:material-lightbulb: This mass detector is suitable for centroid or profile data.

Centroid algorithm assumes that each signal above a given noise level is a detected ion.
Choose the **Factor of lowest signal** for both centroided or profile data where each spectrum contains noise signals, often represented by many signals at the same low intensity (spectral grass). This may correspond to static noise or single counts. This algorithm removes all data points below a spectrum's lowest intensity multiplied by a factor. If the spectra are free of noise, for example
because they were already filtered, use an **absolute intensity** threshold.

## **Factor of the lowest signal**
## **Centroid**

:material-lightbulb: This mass detector is suitable for already centroided data.

:material-lightbulb: This mass detector is suitable for already centroided data.
Centroid algorithm assumes that each signal above a given noise level is a detected ion. Here, the noise
level is set as an absolute fixed value for each MSn level.

It removes all data points below a spectrum's lowest intensity multiplied by a factor.

## **Exact mass**

Expand Down Expand Up @@ -95,7 +98,7 @@ The lower (LL) and upper (UL) limits, where the Mexican Hat wavelet is evaluated

**Scale level**

Number of wavelet coeficients to use in m/z feature detection. Serves as the scale factor that either dilates or compresses the wavelet signal.
Number of wavelet coefficients to use in m/z feature detection. Serves as the scale factor that either dilates or compresses the wavelet signal.

When the scale factor is relatively low, the signal is more contracted, which results in a more detailed resulting graph and more noisy peaks are detected. On the other hand, when the scale factor is high, the signal is stretched out, which means that the resulting graph will be less detailed with a smoothed signal.

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7 changes: 4 additions & 3 deletions docs/wizard.md
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## MS instrument, e.g., Orbitrap, qTOF, FTICR
#### Noise threshold (MS1/MS2)
Choose the mass detector from the drop down menu. Choose the **Factor of lowest signal** for centroided data where each spectrum contains noise signals, often represented by many signals at the same low intensity (spectral grass). This may correspond to static noise or single counts. Otherwise use an **absolute intensity** threshold.
Choose the mass detector from the drop down menu. Choose the **Factor of lowest signal** for both centroided or profile data where each spectrum contains noise signals, often represented by many signals at the same low intensity (spectral grass). This may correspond to static noise or single counts. If the spectra are free of noise, for example
because they were already filtered, use an **absolute intensity** threshold.

Depending on the selected mass detector, separate absolute noise levels or factors are defined to threshold spectra of MS level 1 and 2 (or above). So the MS2 noise level is used for MSn data with level > 1. These parameters can be optimized by looking at the spectral raw data in the raw data overview.

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#### Scan-to-scan m/z tolerance
Relative and absolute m/z tolerance. Always applies the maximum tolerance based on the m/z this means that smaller and higher values are stronger affected by the absolute and relative tolerance, respectively.
Used to find the same signal in different scans when connecting chromatigrams. Reflects on the mass accuracy between scans in the same raw data file.
Used to find the same signal in different scans when connecting chromatograms. Reflects on the mass accuracy between scans in the same raw data file.

#### Feature-to-feature m/z tolerance
Relative and absolute m/z tolerance. Always applies the maximum tolerance based on the m/z this means that smaller and higher values are stronger affected by the absolute and relative tolerance, respectively.
Used to group isotopes and adducts of the same molecule. Those m/z values are already averaged over their features and should have lower m/z differences that the scan to scan tolerance.

#### Sample-to-sample m/z tolerance
Relative and absolute m/z tolerance. Always applies the maximum tolerance based on the m/z this means that smaller and higher values are stronger affected by the absolute and relative tolerance, respectively.
Used to align features across samples. Those m/z values are already averaged over their features but originate from differnt samples.
Used to align features across samples. Those m/z values are already averaged over their features but originate from different samples.



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