RNSpectraX (Spectral Plotter and Analytics Suite)

Raman / Spectral Controls

① Data Input

Auto-detects Ocean Optics, Horiba/LabSpec, Renishaw WiRE, Bruker, WITec, JCAMP-DX, or plain 2-column.

No files loaded

Loaded files

Plot Mode

Quick grouping (all loaded files, in order)

Every files

Fills the Group / Species box on every file card (still editable) and switches Plot Mode to Group averages.

② Preprocessing Pipeline

Despiking (Cosmic Ray)

▼

Detects cosmic-ray spikes via modified Z-score and interpolates them out.

Method

Z Threshold

Repair Window

Baseline Correction

▼

Method

Smoothness λ (log₁₀)

Asymmetry p

Poly Order

Ball Radius (pts)

Start X (cm⁻¹)

End X (cm⁻¹)

Baseline overlay style

Overlay Color

Overlay Width

Opacity

Line Style

Smoothing

▼

Method

Window (pts)

Poly Order

Sigma

Normalization

▼

Method

Reference band (cm⁻¹)

Search ± (cm⁻¹)

Calibration, Regions & Derivative

▼

Shift correction (cm⁻¹)

Reference band (cm⁻¹)

Reference spectrum

Search ± (cm⁻¹)

Exclude regions (cm⁻¹)

Derivative

Window (pts)

Poly order

Savitzky–Golay derivative, applied last. A 2nd-derivative minimum marks each band, including shoulders. Identify always uses the spectrum before the derivative.

③ Averaging & Error Bars

▼

Assign each file a Group name in its card on the right. Group averages overlays ±SD or ±SEM bands.

Error — Y

Error — X

Error Style

Band Opacity

④ Plot Settings & Display

Axes & Labels

▼

Plot Title

X Label

Y Label

X Min (cm⁻¹)

X Max (cm⁻¹)

Drag an axis title on the plot to move it; click it to edit the text.

Trace Appearance

▼

Line Width

Y Offset / trace

X Offset / trace

Avg Color

Avg Legend Name

Cascade Offset Show Original Show Baseline Overlay

Figure Size & Font

▼

Journal Preset

Font Family

Fig Width (px)

Fig Height (px)

Export DPI

Title Size

Axis Label

Tick Size

Legend Size

Bold (independent per element)

Title Axis Labels Tick Labels Legend

Font Family applies everywhere for consistency; Bold is independent per element. Title/Axis Labels/Legend get true bold text; Tick Labels use a heavier typeface since Plotly auto-generates their text (no bold property available there).

🔤 Legend Text

Font

Size

Colour

Bold

🎛 Legend Position

X (Left ↔ Right)

0.98

Y (Bottom ↔ Top)

0.98

Legend box style

▢ Legend Box Style

Box Type

Orientation

Background

Bg Opacity

Border Color

Border Width

✎ Click directly on a legend entry's text (not its color swatch) to rename it in place, or drag the whole legend box to reposition it. Clicking the swatch/line still toggles that trace's visibility. The plot title and axis labels are click-to-edit too — click right on the text on the chart.

Axis Frame, Grid & Notation

▼

X Axis Frame

Y Axis Frame

Tick Direction

Axis Line Width (px)

Y Min

Y Max

🔢 Axis Numbers

Font

Size

Colour

Bold

Ticks, colours, label spacing & notation

Tick Width (px)

Tick Length (px)

Axis Colour

Grid Color

X Label Standoff (px)

Y Label Standoff (px)

X Notation

Y Notation

Y Scale Divisor

X Grid Lines Y Grid Lines X Minor Ticks Y Minor Ticks X=0 Line Y=0 Line

Tip: Raman baselines that hover near zero can create a stray dark line at Y=0 — that line is off by default here; tick "Y=0 Line" to bring it back.

Scale Bar (Data-Accurate)

▼

Show Scale Bar

Bar Length (Y data units)

Label Text (optional)

Horizontal Position (0-1)

Vertical Position (0-1 of data range)

The bar is drawn against the real Y axis, so its length is genuinely proportional to your data (not just a label) — useful when you'd rather show "this much = N counts" than print Y-axis numbers at all.

Inset Plot (Zoom Region)

▼

Show Inset Border Box Highlight Source Region

Region X Min (cm⁻¹)

Region X Max (cm⁻¹)

Inset Title

Background

Position X (0-1)

Position Y (0-1)

Width (0-1)

Height (0-1)

Leave Region X Min/Max blank to inset the full spectrum (rarely useful) — set a narrow window (e.g. the Amide I band) to zoom into it. Position/size are figure-fraction coordinates (0 = left/bottom edge, 1 = right/top edge).

Peak Detection & Guide Lines

▼

Detect Peaks Common Only Peak Guides

Band Library

Min Prominence (%)

Compare Match ±cm⁻¹

Label Spacing (cm⁻¹)

Max Labels

Guide Color

Guide Width

Guide Opacity

Guide Style

🧬 Identify — Reference Library Match

▼

Compares a processed spectrum with 202 reference spectra of 141 biomolecules from the open RamanBiolib library and ranks the closest matches. Each match shows the publication its reference spectrum comes from. A match is a suggestion to confirm, not proof of identity.

Spectrum to identify

Score

Class

Show top

Peak tolerance ±cm⁻¹

One result per substance Remove remaining baseline before matching

🔬 Analysis — Peak Fit · Band Ratio · PCA · Difference

▼

Tool

Fits a region as a sum of bands on a background and reports each band's centre, FWHM, height and area with standard errors — e.g. Amide I (1580–1720) or 1200–1350 cm⁻¹.

Spectrum

Region from

Region to

Band positions (start values)

Bands (if automatic)

Start FWHM

Band shape

Background

Height or area of a band — or the ratio of two bands, e.g. 1004 / 1450 — for every spectrum, with group mean ± SD and a t-test (2 groups) or ANOVA (3 or more).

Band A

Band B (blank = A only)

± window for a position

Measure

Error bars

Local baseline under each band

Principal component analysis of the individual processed spectra. Groups (from the Group boxes) are coloured in the score plot; the loadings show which bands separate them.

Region from (blank = all)

Region to

Components

Scaling

X axis

Y axis

95 % confidence ellipses

Subtracts B from A point by point. Positive bands are stronger in A, negative in B; the shaded band shows the uncertainty of the difference.

B (subtracted)

Uncertainty band

Show A and B above the difference

⑤ Per-File: Label · Color · Group

↓ Export ▾

Load spectral files to begin

Add .txt, .csv, .dat, .asc, .spc, .jdx or any plain 2-column file
from the controls panel. Supports Ocean Optics, Horiba, Renishaw, Bruker, WITec & JCAMP-DX.

🔬 Raman Band Assignments & Peak Controls

▼

#	Peak (cm⁻¹)	Intensity	Vibration Mode	Assignment	Actions

🧬 Library match

▼

#	Substance	Score	Reference measured by	Source of reference spectrum

Click a row to overlay it. Strong / possible: correlation HQI ≥ 90 / ≥ 75; derivative HQI ≥ 55 / ≥ 30; peak match ≥ 60 / ≥ 35. A top match leading the next by ≥ 15 points is marked “clear lead”.

The reference spectra are spontaneous (non-SERS) Raman spectra of pure compounds, digitised from published figures. SERS spectra, mixtures and different excitation wavelengths change relative band intensities, so treat matches as hypotheses and confirm against a measured standard.

🔬 Analysis

▼

📊 Cross-File Comparative Peak Analyzer ▼

Wavenumber	Avg Intensity	Source Count

XY Plot + Fitting Controls

① Data Input

Data Type General XY

X Y pairs — optional 3rd column = Y error, 4th = X error. Choosing a data type only pre-fills the axis labels; any numeric X–Y data can be plotted and fitted.

X Values (comma/space)

Y Values

Y Error (optional)

X Error (optional)

Label

Color

Right Y axis

Paste: X Y [Yerr] [Xerr] per line

Label

CSV, TXT or Excel. A table with one X column and several Y columns (e.g. a spectrometer export with a wavelength column and one column per spectrum) is split into one dataset per column and plotted together. Header rows such as Int.time[ms]--> are read as file information.

No files

Columns to plot & grouping

Plot quantity

Plot as

Spread

Show spread as

Band opacity

Error bars every N points

Quick grouping (ticked columns, in order)

Every columns

Columns with the same Group name are averaged point by point (after smoothing and normalisation). Columns left without a group are still plotted individually.

② Preprocessing Pipeline

Smoothing

▼

Method

Window (pts)

Poly Order

Show original (unsmoothed) underneath

Applied to every plotted dataset at once — all pasted datasets and every column of an uploaded multi-column file — before normalisation and group averaging.

Normalization

▼

Method

Scale normalized Y to

③ Curve Fitting & Regression

▼

Fits the first dataset (or all if "Fit all" is on) by least squares (Levenberg–Marquardt for non-linear models). Reports every parameter with its standard error, R², adjusted R², RSS and reduced χ². When a Y-error column is present the fit is weighted by 1/σ².

Fit Model

Poly Order

Fit Color

Fit all datasets Show equation

④ Plot Settings & Display

Axes & Labels

▼

Title

X Label

Y Label

X Min

X Max

Y Min

Y Max

Right Y label (2nd axis)

Right Y Min

Right Y Max

Drag an axis title on the plot to move it; click it to edit the text.

Leave a limit blank to let it follow the data. Filling only one side keeps the other automatic. Tick Right Y axis on a dataset to plot it against a second axis on the right.

Trace Appearance

▼

Line Width

Y Offset / trace

X Offset / trace

Trace Style

Marker Size

Marker Shape

Invert X Bar Plot Show Error Fill Under

Colours

Figure Size & Font

▼

Journal Preset

Font Family

Fig Width (px)

Fig Height (px)

Export DPI

Title Size

Axis Label

Tick Size

Legend Size

Bold (independent per element)

Title Axis Labels Tick Labels Legend

🔤 Legend Text

Font

Size

Colour

Bold

🎛 Legend Position

X (Left ↔ Right)

0.98

Y (Bottom ↔ Top)

0.98

Legend box style

▢ Legend Box Style

Box Type

Orientation

Background

Bg Opacity

Border Color

Border Width

Axis Frame, Grid & Notation

▼

X Axis Frame

Y Axis Frame

Tick Direction

Axis Line Width (px)

🔢 Axis Numbers

Font

Size

Colour

Bold

Ticks, colours, label spacing & notation

Tick Width (px)

Tick Length (px)

Axis Colour

Grid Color

X Label Standoff (px)

Y Label Standoff (px)

X Notation

Y Notation

Y Scale Divisor

X Grid Lines Y Grid Lines X Minor Ticks Y Minor Ticks X=0 Line Y=0 Line

Scale Bar (Data-Accurate)

▼

Show Scale Bar

Bar Length (Y data units)

Label Text (optional)

Horizontal Position (0-1)

Vertical Position (0-1 of data range)

Inset Plot (Zoom Region)

▼

Show Inset Border Box Highlight Source Region

Region X Min

Region X Max

Inset Title

Background

Position X (0-1)

Position Y (0-1)

Width (0-1)

Height (0-1)

Cross-File Comparison

▼

Used by 🔍 Compare in the Upload File tab: maxima whose X positions agree within this window (in X-axis units) are treated as the same feature.

Match Window (X units)

⑤ Resonance Tracking (dip vs concentration)

▼

Finds the resonance dip (or peak) in every ticked dataset, averages it over the replicates of each Group, and plots the position — or its shift from a reference — against concentration. Uses the same smoothing as the plot.

Search from (X)

Search to (X)

Feature

Method

Parabola half-width (X)

Concentration unit

Plot

Reference (blank)

Error bars

Calibration fit

Log concentration axis

↓ Export ▾

Enter or upload XY data to begin

Paste X/Y values, upload CSV/TXT files, or enter column-format data from any instrument or simulation.
Optional Y-error and X-error columns are drawn as error bars and used to weight the fit.

◎ Resonance tracking

▼

Untick a row to leave it out; edit any concentration. The plot and fit update immediately.

Use	Group	Concentration	n	Mean position	SD	SEM	FWHM	Q	Depth	Replicates

📊 Cross-File Comparative Peak Analyzer ▼

X	Avg Y	Source Count

RNSpectraX™ (Spectral Plotter and Analytics Suite) v3.4 — Rakesh Naik & Sachin Kumar Srivastava, Centre for Photonics and Quantum Communication Technology, IIT Roorkee.
Every calculation runs in this browser tab; no spectrum is uploaded anywhere. · How to cite (DOI 10.5281/zenodo.23593680) · Google Scholar ↗ · Rakesh Naik — website ↗ · RNBeamX — setup designer ↗ · Methods guide · Manual · Third-party notices · © 2026 All rights reserved.
Suggestions, feedback & help: rakesh_n@cpqct.iitr.ac.in · using now · visitors