Chapter 12 Appendix¶
12.1 Supported Versions¶
| Item | Scope |
|---|---|
| Manual version | 0.17 |
| Supported app | AutoStatSpectra 0.17.x |
| Language | English |
| Distribution | Web version, Desktop version |
This manual covers the AutoStatSpectra 0.17 series. If the screens or operations differ from this manual, check the version of your app.
12.2 Parameters and Terminology¶
| Term | Description | Related chapter |
|---|---|---|
| Dataset | A single loaded spectrum data item | Chapter 4 |
| Group analysis | Analysis that applies the same prior to multiple spectra while keeping results per data item | Chapter 9 |
| Prior | The parameter range or fixed value specified before Bayesian estimation | Chapter 5 |
| Model search range | The lower and upper bounds of the number of peaks to evaluate | Chapter 5 |
| Peak Function | The peak function type, chosen from Gaussian, Lorentzian, and pseudo-Voigt | Chapter 5 |
| Center | Peak center position. Same unit as the X axis | Chapter 5 |
| Height | The peak height estimated directly in Height mode | Chapter 5 |
| Area (\(S\)) | The integrated area estimated directly in Area mode | Chapter 5 |
| FWHM | The full width at half maximum of a peak | Chapter 5 |
| \(\eta_H\) | The Gaussian component fraction of pseudo-Voigt in Height mode | Chapter 5 |
| \(\eta_A\) | The Gaussian component fraction of pseudo-Voigt in Area mode | Chapter 5 |
| Set per peak | A mode that sets an independent prior for each peak | Chapter 5 |
| Offset | The background subtracted from the spectrum | Chapter 6 |
| Noise model | The observation noise model, chosen from Gaussian, Modified Gaussian, and Poisson | Chapter 7 |
| Total samples | The total number of samples generated during analysis | Chapter 8 |
| Burn-in steps | In the CPU version, the initial iterations discarded before posterior distribution collection | Chapter 8 |
| Params Source | The spectrum used as the copy source of the shared conditions in group analysis | Chapter 9 |
| Free Energy | The Bayesian free energy used for model comparison. Smaller means a better model | Chapter 10 |
| Posterior Probability | The posterior probability of each model. Between 0 and 1, summing to 1 across the evaluated models | Chapter 10 |
| MAP | The mode of the posterior distribution (Maximum A Posteriori) | Chapter 10 |
| 95% Credible Interval | The range from the 2.5% to the 97.5% percentile of the posterior distribution | Chapter 10 |
12.3 Differences Between the Web Version and the Desktop Version¶
| Item | Web version | Desktop version |
|---|---|---|
| Runtime environment | Browser | Desktop app |
| Analysis method | GPU version | CPU version |
| Where analysis runs | GPU backend | Local PC |
| Usage management | Account, billing, GPU analysis time | License key |
| Network | Required | Required for license verification |
| Sampling settings | Total samples | Total samples, Burn-in steps, Number of Replicas |
| Error Function Trace | Not displayed | Displayed |
| Exchange Rate Warning | Not displayed | Displayed when the condition applies |
energy_trace.csv |
Not output | Output |
| Advanced Export destination selection | Select folder available in Chrome / Edge |
Select folder available |
In the Web version, the analysis time varies with the load on the GPU backend, the number of data points, the number of peaks, and the number of samples. In the desktop version, it depends on the CPU performance of the local PC. For details, see Chapter 1, Chapter 8, Chapter 10, and Chapter 11.
12.4 Supported Formats and Limitations¶
Loading Analysis Data¶
| Format | Extension | Loading method |
|---|---|---|
| CSV | .csv |
Select rows and columns in Import Settings |
| TXT | .txt |
Select rows and columns in Import Settings |
| VAMAS | .vms / .npl |
Loaded directly with a dedicated parser |
| PHI SOFH | .spe / .pro / .ang |
Loaded directly with a dedicated parser |
| Excel | .xlsx |
Loaded directly with a dedicated parser |
For CSV / TXT, UTF-8 is tried first; if the text appears garbled, the file is read as Shift_JIS / CP932. Import Settings is not available for VAMAS, PHI SOFH, and Excel. For details, including how multiple Y columns are handled, see Chapter 4.
Loading a Reference Offset¶
The Reference offset can load .csv / .txt / .dat / .tsv / .xlsx / .xls. The reference data must contain the same X coordinates in the same order as the analysis data. See Chapter 6 for details.
Result Output¶
| Purpose | Regular output |
|---|---|
| Numerical data | Results ZIP containing CSV files, etc. |
| Plot images | Images ZIP containing PNG files |
| Reports | PDF / Word |
| Advanced Export | Report: PDF / HTML / Markdown, Chart: PNG / SVG / JPG / TIFF / BMP |
Note the following limitations.
- Free Energy and Model Posterior Probability cannot be compared across Height / Area. Compare only within a single run using the same intensity parametrization
- Group analysis analyzes each spectrum independently; it is not a feature that outputs an averaged spectrum or a combined fit
experiment_config.jsondoes not include the peak-count search range, per-peak priors from Set per peak, or fixed Noise values- Chart DPI may not be applied to the batch export of some result plots
- The GPU version does not display the Error Function Trace and does not output
energy_trace.csv
For the structure of the output files and additional limitations, see Chapter 11.
12.5 Support and Contact¶
For inquiries about AutoStatSpectra, please use the contact form on the a.s.ist official website.
When contacting us, please provide the version of the app you are using, whether it is the Web version or the desktop version, the operation during which the problem occurred, and any messages displayed on screen.
12.6 Index¶
| Item | Reference |
|---|---|
| Advanced Export | Chapter 11 Exporting Results |
| Analyze / Analyze all | Chapter 8 Sampling Settings and Running Analysis, Chapter 9 Group Analysis |
| Area ratio constraints | Chapter 5 Peak Settings |
| Data tab / X and Y Range | Chapter 4 Data Loading |
| Error Function Trace | Chapter 10 Reviewing Results |
| Files sidebar | Chapter 3 Screen Layout |
| Free Energy / Posterior Probability | Chapter 10 Reviewing Results |
| Import Settings | Chapter 4 Data Loading |
| Noise tab | Chapter 7 Noise Settings |
| Offset tab / Reference / arPLS | Chapter 6 Background Settings |
| Peak tab / Peak Priors | Chapter 5 Peak Settings |
| Plot Settings | Chapter 3 Screen Layout |
| Sampling tab | Chapter 8 Sampling Settings and Running Analysis |
| Set per peak | Chapter 5 Peak Settings |
| Web version / desktop version | Chapter 1 Overview, Chapter 2 Setup |
| Group analysis | Chapter 9 Group Analysis |
| Supported file formats | Chapter 4 Data Loading |
| How to read results | Chapter 10 Reviewing Results |