matterviz 0.3.6 → 0.4.0

package/dist/xrd/parse.js

@@ -0,0 +1,749 @@
+// Maximum number of data points to keep after subsampling for performance
+const MAX_POINTS = 1000;
+// Default step size in degrees for XRD scans when not specified in file
+const DEFAULT_STEP_SIZE = 0.02;
+// Generate x values from scan parameters (start angle, step size, point count).
+// Used by formats that store metadata + intensity-only data.
+const generate_x_from_scan = (start, step, count) => Array.from({ length: count }, (_, idx) => start + idx * step);
+// Create normalized XrdPattern from scan metadata and intensities.
+// Returns null if no intensity data. Used by all parsers as final step.
+function create_pattern(start, step, intensities) {
+    if (intensities.length === 0)
+        return null;
+    const x_values = generate_x_from_scan(start, step, intensities.length);
+    const normalized = normalize_and_subsample(x_values, intensities);
+    return { x: normalized.x, y: normalized.y };
+}
+// Parse whitespace-separated numbers from text. Used by multiple formats.
+const parse_number_list = (text) => text
+    .trim()
+    .split(/\s+/)
+    .map(parseFloat)
+    .filter((val) => !isNaN(val));
+// Extract numeric value from header line matching "KEY=VALUE" or "KEY VALUE" pattern.
+// Returns null if not found or not a valid number.
+function extract_header_value(lines, key_pattern) {
+    for (const line of lines) {
+        const match = line.match(key_pattern);
+        if (match?.[1]) {
+            const val = parseFloat(match[1]);
+            if (!isNaN(val))
+                return val;
+        }
+    }
+    return null;
+}
+// Normalize y values to 0-100 range and subsample if too many points.
+// This ensures consistent scaling across different file formats and improves rendering performance.
+function normalize_and_subsample(x_values, y_values) {
+    if (x_values.length === 0)
+        return { x: [], y: [] };
+    // Normalize y to 0-100
+    const max_y = Math.max(...y_values);
+    const scale = max_y > 0 ? 100 / max_y : 1;
+    let norm_y = y_values.map((val) => val * scale);
+    let norm_x = x_values;
+    // Subsample if too many points using LTTB-like algorithm (preserving peaks)
+    if (norm_x.length > MAX_POINTS) {
+        const result = subsample_preserve_peaks(norm_x, norm_y, MAX_POINTS);
+        norm_x = result.x;
+        norm_y = result.y;
+    }
+    return { x: norm_x, y: norm_y };
+}
+// Subsample data while preserving peaks (local maxima).
+// Uses a combination of uniform sampling and peak preservation.
+function subsample_preserve_peaks(x_values, y_values, target_points) {
+    const num_points = x_values.length;
+    if (num_points <= target_points)
+        return { x: x_values, y: y_values };
+    // Find peaks (local maxima with significant height)
+    const peaks = [];
+    const threshold = Math.max(...y_values) * 0.05; // 5% of max as significance threshold
+    for (let idx = 1; idx < num_points - 1; idx++) {
+        if (y_values[idx] > y_values[idx - 1] &&
+            y_values[idx] > y_values[idx + 1] &&
+            y_values[idx] > threshold) {
+            peaks.push(idx);
+        }
+    }
+    // Reserve slots for peaks, distribute remaining uniformly
+    const peak_slots = Math.min(peaks.length, Math.floor(target_points * 0.3));
+    const uniform_slots = target_points - peak_slots;
+    // Select top peaks by height
+    const top_peaks = peaks
+        .map((idx) => ({ idx, y: y_values[idx] }))
+        .sort((a, b) => b.y - a.y)
+        .slice(0, peak_slots)
+        .map((peak) => peak.idx);
+    // Uniform sampling (guard against division by zero)
+    const uniform_indices = new Set();
+    if (uniform_slots > 1) {
+        const step = (num_points - 1) / (uniform_slots - 1);
+        for (let idx = 0; idx < uniform_slots; idx++) {
+            uniform_indices.add(Math.round(idx * step));
+        }
+    }
+    else if (uniform_slots === 1) {
+        uniform_indices.add(0); // Just include the first point
+    }
+    // Merge and sort all selected indices
+    const selected = [...new Set([...uniform_indices, ...top_peaks])].sort((a, b) => a - b);
+    return {
+        x: selected.map((idx) => x_values[idx]),
+        y: selected.map((idx) => y_values[idx]),
+    };
+}
+// Parse a two-column ASCII file containing XRD data (2θ, intensity).
+// Supports space, tab, or comma delimiters. Ignores comment lines starting with #, ;, or !
+// Also handles .xye (third error column ignored), .csv, .dat, .asc formats.
+export function parse_xy_file(content) {
+    const lines = content.split(/\r?\n/);
+    const x_values = [];
+    const y_values = [];
+    for (const line of lines) {
+        const trimmed = line.trim();
+        // Skip empty lines and common comment prefixes
+        if (!trimmed || /^[#;!]/.test(trimmed))
+            continue;
+        // Split by whitespace or comma
+        const parts = trimmed.split(/[\s,]+/).filter(Boolean);
+        if (parts.length < 2)
+            continue;
+        const two_theta = parseFloat(parts[0]);
+        const intensity = parseFloat(parts[1]);
+        if (!isNaN(two_theta) && !isNaN(intensity)) {
+            x_values.push(two_theta);
+            y_values.push(intensity);
+        }
+    }
+    if (x_values.length === 0)
+        return null;
+    const normalized = normalize_and_subsample(x_values, y_values);
+    return { x: normalized.x, y: normalized.y };
+}
+// Parse a .xye file containing three-column XRD data (2θ, intensity, error).
+// Same as .xy but with an optional third column for uncertainties (ignored for plotting).
+export function parse_xye_file(content) {
+    // XYE is just XY with an extra error column - reuse parse_xy_file which already
+    // handles extra columns by only taking the first two
+    return parse_xy_file(content);
+}
+// Parse a Rigaku .ras file (ASCII format with structured header).
+// Format: *RAS_HEADER_START ... *RAS_HEADER_END followed by *RAS_INT_START ... *RAS_INT_END
+// Data can be single-column (intensity only) or multi-column (2-theta, intensity, [error])
+export function parse_ras_file(content) {
+    const lines = content.split(/\r?\n/);
+    // Extract header values (used as fallback for single-column data)
+    const header_start = extract_header_value(lines, /\*MEAS_SCAN_START\s*=\s*([\d.+-]+)/i) ??
+        extract_header_value(lines, /\*SCAN_START\s*=\s*([\d.+-]+)/i) ??
+        0;
+    const header_step = extract_header_value(lines, /\*MEAS_SCAN_STEP\s*=\s*([\d.+-]+)/i) ??
+        extract_header_value(lines, /\*SCAN_STEP\s*=\s*([\d.+-]+)/i) ??
+        DEFAULT_STEP_SIZE;
+    // Find intensity data section between *RAS_INT_START and *RAS_INT_END
+    // Also handle older format with *RAS_DATA_START
+    let in_data_section = false;
+    const data_lines = [];
+    for (const line of lines) {
+        const trimmed = line.trim();
+        if (/^\*RAS_INT_START/i.test(trimmed) || /^\*RAS_DATA_START/i.test(trimmed)) {
+            in_data_section = true;
+            continue;
+        }
+        if (/^\*RAS_INT_END/i.test(trimmed) || /^\*RAS_DATA_END/i.test(trimmed))
+            break;
+        if (in_data_section && trimmed)
+            data_lines.push(trimmed);
+    }
+    // Fallback: if no section markers, try parsing all numeric lines after header
+    if (data_lines.length === 0) {
+        let past_header = false;
+        for (const line of lines) {
+            const trimmed = line.trim();
+            if (/^\*RAS_HEADER_END/i.test(trimmed)) {
+                past_header = true;
+                continue;
+            }
+            if (past_header && trimmed && !trimmed.startsWith(`*`)) {
+                const values = parse_number_list(trimmed);
+                if (values.length > 0)
+                    data_lines.push(trimmed);
+            }
+        }
+    }
+    if (data_lines.length === 0)
+        return null;
+    // Multi-column (2-theta, intensity, [error]): reuse parse_xy_file
+    // Detect by: 2-3 values per line, multiple rows, first column monotonically increasing
+    // (angles increase during a scan, intensities do not follow this pattern)
+    const first_values = parse_number_list(data_lines[0]);
+    const has_column_structure = first_values.length >= 2 && first_values.length <= 3 && data_lines.length > 1;
+    if (has_column_structure) {
+        // Check if first column values are monotonically increasing (characteristic of angle data)
+        // Sample a few lines to verify the pattern
+        const sample_count = Math.min(5, data_lines.length);
+        let [is_monotonic, prev_angle] = [true, first_values[0]];
+        for (let idx = 1; idx < sample_count; idx++) {
+            const values = parse_number_list(data_lines[idx]);
+            if (values.length < 2 || values[0] <= prev_angle) {
+                is_monotonic = false;
+                break;
+            }
+            prev_angle = values[0];
+        }
+        if (is_monotonic)
+            return parse_xy_file(data_lines.join(`\n`));
+    }
+    // Single-column or many space-separated intensities: use header start/step
+    const intensities = data_lines.flatMap(parse_number_list);
+    return create_pattern(header_start, header_step, intensities);
+}
+// Parse a Siemens/Bruker .uxd file (ASCII format with underscore-prefixed header).
+// Format: _KEY=VALUE or _KEY VALUE header lines, followed by _COUNTS section.
+export function parse_uxd_file(content) {
+    const lines = content.split(/\r?\n/);
+    // Extract header values (underscore-prefixed keys)
+    const start = extract_header_value(lines, /_2THETA_?START\s*=?\s*([\d.+-]+)/i) ??
+        extract_header_value(lines, /_START\s*=?\s*([\d.+-]+)/i) ??
+        0;
+    const step = extract_header_value(lines, /_STEP_?SIZE\s*=?\s*([\d.+-]+)/i) ??
+        extract_header_value(lines, /_STEPWIDTH\s*=?\s*([\d.+-]+)/i) ??
+        DEFAULT_STEP_SIZE;
+    // Find intensity data after _COUNTS marker
+    let in_data_section = false;
+    const intensities = [];
+    for (const line of lines) {
+        const trimmed = line.trim();
+        // Skip comments
+        if (trimmed.startsWith(`;`))
+            continue;
+        if (/^_COUNTS/i.test(trimmed)) {
+            in_data_section = true;
+            continue;
+        }
+        // New header section ends data
+        if (in_data_section && trimmed.startsWith(`_`)) {
+            break;
+        }
+        if (in_data_section && trimmed) {
+            const values = parse_number_list(trimmed);
+            intensities.push(...values);
+        }
+    }
+    // Fallback: if no _COUNTS marker, try two-column format
+    if (intensities.length === 0)
+        return parse_xy_file(content);
+    return create_pattern(start, step, intensities);
+}
+// Parse a GSAS powder diffraction file.
+// Handles both STD (constant step) and ESD (explicit positions) formats.
+// BANK header contains metadata: BANK n NPTS NCHAN BINTYPE BCOEF1 BCOEF2 ...
+export function parse_gsas_file(content) {
+    const lines = content.split(/\r?\n/);
+    // Find BANK header line (format varies by GSAS version)
+    let start = 0;
+    let step = DEFAULT_STEP_SIZE;
+    let bin_type = `CONST`; // CONST, RALF, or others
+    let found_bank = false;
+    for (const line of lines) {
+        const bank_match = /BANK\s+\d+\s+(\d+)\s+\d+\s+(\w+)\s+([\d.+-]+)\s+([\d.+-]+)/i.exec(line);
+        if (bank_match) {
+            bin_type = bank_match[2].toUpperCase();
+            // For CONST type: BCOEF1 is start*100 (centidegrees), BCOEF2 is step*100
+            if (bin_type === `CONST`) {
+                start = parseFloat(bank_match[3]) / 100; // Convert centidegrees to degrees
+                step = parseFloat(bank_match[4]) / 100;
+            }
+            else if (bin_type !== `FXYE`) {
+                // Other bin types like RALF (time-of-flight) are not fully supported
+                console.warn(`GSAS bin type "${bin_type}" not fully supported, treating as constant-step`);
+            }
+            found_bank = true;
+            break;
+        }
+    }
+    // Collect intensity values after BANK header
+    const intensities = [];
+    const is_fxye = bin_type === `FXYE`; // Only use triplet parsing if BANK explicitly says FXYE
+    let past_bank = !found_bank; // If no BANK header, try parsing all data
+    for (const line of lines) {
+        if (line.includes(`BANK`)) {
+            past_bank = true;
+            continue;
+        }
+        // Skip header/title lines
+        if (!past_bank || line.startsWith(`#`) || line.startsWith(`!`))
+            continue;
+        const trimmed = line.trim();
+        if (!trimmed)
+            continue;
+        // GSAS uses fixed-width columns or space-separated values
+        const values = parse_number_list(trimmed);
+        // For FXYE format (x, y, e triplets), extract y values at indices 1, 4, 7, ...
+        if (is_fxye && values.length >= 3) {
+            for (let idx = 1; idx < values.length; idx += 3) {
+                intensities.push(values[idx]);
+            }
+        }
+        else {
+            intensities.push(...values);
+        }
+    }
+    return create_pattern(start, step, intensities);
+}
+// Bruker RAW V2 header byte offsets (little-endian)
+const RAW_V2_HEADER_SIZE_OFFSET = 4;
+const RAW_V2_START_OFFSET = 48;
+const RAW_V2_STEP_OFFSET = 56;
+const RAW_V2_COUNT_OFFSET = 64;
+// Bruker RAW V4 header byte offsets (little-endian)
+const RAW_V4_HEADER_SIZE_OFFSET = 4;
+const RAW_V4_START_OFFSET = 140;
+const RAW_V4_STEP_OFFSET = 148;
+const RAW_V4_COUNT_OFFSET = 156;
+// Alternative V4 offsets for some instrument variants
+const RAW_V4_ALT_START_OFFSET = 76;
+const RAW_V4_ALT_STEP_OFFSET = 84;
+const RAW_V4_ALT_COUNT_OFFSET = 92;
+// Parse a Bruker binary .raw file.
+// Detects format version from magic bytes and extracts scan parameters + intensities.
+export function parse_bruker_raw_file(data) {
+    const view = new DataView(data);
+    const bytes = new Uint8Array(data);
+    // Check magic bytes to determine version
+    const magic = String.fromCharCode(...bytes.slice(0, 4));
+    // RAW1.01 format (older)
+    if (magic === `RAW1` || magic === `RAW `) {
+        return parse_bruker_raw_v1(view, bytes);
+    }
+    // RAW2.00 format
+    if (magic === `RAW2`) {
+        return parse_bruker_raw_v2(view);
+    }
+    // RAW4 format (newer)
+    if (magic === `RAW4`) {
+        return parse_bruker_raw_v4(view);
+    }
+    // Try Rigaku RAW format (different structure)
+    // Rigaku files often start with different magic or have no magic
+    return parse_rigaku_raw_file(data);
+}
+// Parse Bruker RAW version 1 format
+function parse_bruker_raw_v1(view, bytes) {
+    try {
+        // V1 has ASCII header with scan parameters followed by binary data
+        const header_text = String.fromCharCode(...bytes.slice(0, 512));
+        // Try to find scan parameters in ASCII header
+        const start_match = /START\s*=\s*([\d.+-]+)/i.exec(header_text);
+        const step_match = /STEP\s*=\s*([\d.+-]+)/i.exec(header_text);
+        const count_match = /(?:COUNT|POINTS|NPTS)\s*=\s*(\d+)/i.exec(header_text);
+        const start = start_match ? parseFloat(start_match[1]) : 0;
+        const step = step_match ? parseFloat(step_match[1]) : DEFAULT_STEP_SIZE;
+        // Find where binary data starts (after header)
+        let data_offset = 512;
+        if (count_match) {
+            const expected_count = parseInt(count_match[1], 10);
+            // Binary data is typically 4 bytes per intensity (float32)
+            data_offset = bytes.length - expected_count * 4;
+        }
+        const intensities = read_float32_array(view, data_offset);
+        return create_pattern(start, step, intensities);
+    }
+    catch {
+        return null;
+    }
+}
+// Parse Bruker RAW version 2 format
+function parse_bruker_raw_v2(view) {
+    try {
+        const header_size = view.getUint32(RAW_V2_HEADER_SIZE_OFFSET, true);
+        const start = view.getFloat64(RAW_V2_START_OFFSET, true);
+        const step = view.getFloat64(RAW_V2_STEP_OFFSET, true);
+        const count = view.getUint32(RAW_V2_COUNT_OFFSET, true);
+        if (count === 0 || step <= 0)
+            return null;
+        const intensities = read_float32_array(view, header_size, count);
+        return create_pattern(start, step, intensities);
+    }
+    catch {
+        return null;
+    }
+}
+// Parse Bruker RAW version 4 format
+function parse_bruker_raw_v4(view) {
+    try {
+        const header_size = view.getUint32(RAW_V4_HEADER_SIZE_OFFSET, true);
+        let start = view.getFloat64(RAW_V4_START_OFFSET, true);
+        let step = view.getFloat64(RAW_V4_STEP_OFFSET, true);
+        let count = view.getUint32(RAW_V4_COUNT_OFFSET, true);
+        // Try alternative offsets for different V4 variants
+        if (count === 0 || step <= 0 || isNaN(start)) {
+            start = view.getFloat64(RAW_V4_ALT_START_OFFSET, true);
+            step = view.getFloat64(RAW_V4_ALT_STEP_OFFSET, true);
+            count = view.getUint32(RAW_V4_ALT_COUNT_OFFSET, true);
+            if (count === 0 || step <= 0 || isNaN(start))
+                return null;
+        }
+        const intensities = read_float32_array(view, header_size, count);
+        return create_pattern(start, step, intensities);
+    }
+    catch {
+        return null;
+    }
+}
+// Parse Rigaku binary .raw file format
+function parse_rigaku_raw_file(data) {
+    try {
+        const view = new DataView(data);
+        const bytes = new Uint8Array(data);
+        // Try to find ASCII header section with scan parameters
+        const header_text = String.fromCharCode(...bytes.slice(0, Math.min(2048, bytes.length)));
+        const start_match = /(?:START|2THETA_START|SCAN_START)\s*[:=]?\s*([\d.+-]+)/i.exec(header_text);
+        const step_match = /(?:STEP|STEP_SIZE|SCAN_STEP)\s*[:=]?\s*([\d.+-]+)/i.exec(header_text);
+        const count_match = /(?:COUNT|POINTS|NPTS|STEPS)\s*[:=]?\s*(\d+)/i.exec(header_text);
+        if (!start_match && !step_match && !count_match)
+            return null; // Not a recognizable Rigaku format
+        const start = start_match ? parseFloat(start_match[1]) : 0;
+        const step = step_match ? parseFloat(step_match[1]) : DEFAULT_STEP_SIZE;
+        const expected_count = count_match ? parseInt(count_match[1], 10) : 0;
+        // Find binary data section
+        // Rigaku typically stores intensities as 32-bit floats or integers
+        let data_offset = 0;
+        for (let offset = 256; offset < Math.min(4096, bytes.length); offset += 4) {
+            // Look for start of reasonable intensity values
+            const val = view.getFloat32(offset, true);
+            if (val >= 0 && val < 1e10 && !isNaN(val)) {
+                data_offset = offset;
+                break;
+            }
+        }
+        const intensities = read_float32_array(view, data_offset, expected_count || undefined);
+        return create_pattern(start, step, intensities);
+    }
+    catch {
+        return null;
+    }
+}
+// Read array of 32-bit floats from DataView starting at offset.
+// Note: Negative values are allowed since background-subtracted XRD data can
+// legitimately have negative intensities.
+function read_float32_array(view, offset, count) {
+    const values = [];
+    const max_offset = view.byteLength - 4;
+    const max_count = count ?? Math.floor((view.byteLength - offset) / 4);
+    // Track invalid values in the first N points to detect wrong offset.
+    // Trade-off: This heuristic may reject legitimate data with corrupted initial
+    // measurements, but such cases are rare. If >50% of the first 20 values are
+    // invalid (NaN/Infinity), we assume the offset is incorrect and return early.
+    const EARLY_CHECK_COUNT = 20;
+    const INVALID_THRESHOLD = 0.5;
+    let invalid_count = 0;
+    for (let idx = 0; idx < max_count && offset + idx * 4 <= max_offset; idx++) {
+        const val = view.getFloat32(offset + idx * 4, true); // little-endian
+        // Filter out invalid values (NaN, Infinity)
+        if (isNaN(val) || !isFinite(val)) {
+            if (idx < EARLY_CHECK_COUNT) {
+                invalid_count++;
+                if (invalid_count > EARLY_CHECK_COUNT * INVALID_THRESHOLD)
+                    break;
+            }
+            values.push(0); // Replace isolated bad values
+        }
+        else
+            values.push(val);
+    }
+    return values;
+}
+// Parse a Bruker .brml file (ZIP archive containing XML data).
+// Extracts 2θ and intensity data from the RawData XML within the archive.
+export async function parse_brml_file(data) {
+    try {
+        // Lazy import fflate to avoid bundling in SSR
+        const { unzipSync } = await import(`fflate`);
+        const files = unzipSync(new Uint8Array(data));
+        // Find the RawData XML file (usually named RawData0.xml or similar)
+        let raw_data_xml = null;
+        for (const [filename, file_data] of Object.entries(files)) {
+            if (filename.toLowerCase().includes(`rawdata`) && filename.endsWith(`.xml`)) {
+                raw_data_xml = new TextDecoder().decode(file_data);
+                break;
+            }
+        }
+        // If no RawData file found, try to find any XML file with intensity data
+        if (!raw_data_xml) {
+            for (const [filename, file_data] of Object.entries(files)) {
+                if (filename.endsWith(`.xml`)) {
+                    const file_content = new TextDecoder().decode(file_data);
+                    // Check for various data formats used by different Bruker versions
+                    if ([`<Intensities>`, `<Counts>`, `<Datum>`].some((tag) => file_content.includes(tag))) {
+                        raw_data_xml = file_content;
+                        break;
+                    }
+                }
+            }
+        }
+        if (!raw_data_xml)
+            return null;
+        return parse_brml_xml(raw_data_xml);
+    }
+    catch (error) {
+        console.error(`Failed to parse BRML file:`, error);
+        return null;
+    }
+}
+// Parse the XML content from a BRML file to extract XRD data.
+// Bruker BRML files contain scan parameters and intensity counts.
+function parse_brml_xml(xml_content) {
+    try {
+        const parser = new DOMParser();
+        const doc = parser.parseFromString(xml_content, `application/xml`);
+        // Check for parsing errors
+        const parse_error = doc.querySelector(`parsererror`);
+        if (parse_error)
+            return null;
+        // Extract scan parameters - try multiple possible structures
+        // Bruker BRML files can have different XML schemas
+        const scan_info = extract_scan_parameters_xml(doc);
+        if (!scan_info)
+            return null;
+        const { start_angle, step_size, intensities } = scan_info;
+        return create_pattern(start_angle, step_size, intensities);
+    }
+    catch (error) {
+        console.error(`Failed to parse BRML XML:`, error);
+        return null;
+    }
+}
+// Extract scan parameters and intensities from BRML XML document.
+// Handles multiple possible XML structures used by different Bruker versions.
+function extract_scan_parameters_xml(doc) {
+    // Try to find intensity data - multiple possible tag names
+    let intensities = null;
+    let two_theta_values = null;
+    // Method 1: <Intensities> tag with space-separated values
+    const intensities_el = doc.querySelector(`Intensities`);
+    if (intensities_el?.textContent) {
+        intensities = parse_number_list(intensities_el.textContent);
+    }
+    // Method 2: <Counts> tag
+    if (!intensities?.length) {
+        const counts_el = doc.querySelector(`Counts`);
+        if (counts_el?.textContent) {
+            intensities = parse_number_list(counts_el.textContent);
+        }
+    }
+    // Method 3: Individual <I> or <Count> elements
+    if (!intensities?.length) {
+        const intensity_elements = doc.querySelectorAll(`I, Count`);
+        if (intensity_elements.length > 0) {
+            intensities = Array.from(intensity_elements)
+                .map((el) => parseFloat(el.textContent || ``))
+                .filter((val) => !isNaN(val));
+        }
+    }
+    // Method 4: <Datum> elements with comma-separated values
+    // Bruker uses different formats depending on instrument/software version:
+    // - 8-column HRXRD: "1,1,TwoTheta,Omega,...,Intensity" (indices 2 and 7)
+    // - 5-column powder: "time,1,TwoTheta,Theta,Intensity" (indices 2 and 4)
+    // The intensity is always the LAST column, 2Theta is always index 2
+    if (!intensities?.length) {
+        const datum_elements = Array.from(doc.querySelectorAll(`Datum`));
+        if (datum_elements.length > 0) {
+            two_theta_values = [];
+            intensities = [];
+            for (const datum of datum_elements) {
+                const text = datum.textContent?.trim();
+                if (!text)
+                    continue;
+                const parts = text.split(`,`);
+                // Need at least 5 columns: time, flag, 2Theta, Theta/Omega, Intensity
+                if (parts.length >= 5) {
+                    const two_theta = parseFloat(parts[2]);
+                    // Intensity is always the last column
+                    const intensity = parseFloat(parts[parts.length - 1]);
+                    if (!isNaN(two_theta) && !isNaN(intensity)) {
+                        two_theta_values.push(two_theta);
+                        intensities.push(intensity);
+                    }
+                }
+            }
+            // If we have extracted 2θ values directly, return early with them
+            if (two_theta_values.length > 0 && intensities.length > 0) {
+                // Calculate step size from actual data (fallback 0.002° typical for HRXRD)
+                const step_size = two_theta_values.length > 1
+                    ? (two_theta_values[two_theta_values.length - 1] - two_theta_values[0]) /
+                        (two_theta_values.length - 1)
+                    : DEFAULT_STEP_SIZE;
+                return { start_angle: two_theta_values[0], step_size, intensities };
+            }
+        }
+    }
+    if (!intensities?.length)
+        return null;
+    // Extract scan range parameters
+    let start_angle = 0;
+    let step_size = DEFAULT_STEP_SIZE;
+    // Try to find start angle - multiple possible locations
+    const start_candidates = [
+        `Start`,
+        `TwoThetaStart`,
+        `StartPosition`,
+        `2ThetaBegin`,
+        `ScanAxisBeginPosition`,
+        `Begin`,
+    ];
+    for (const tag of start_candidates) {
+        const el = doc.querySelector(tag);
+        if (el?.textContent) {
+            const val = parseFloat(el.textContent);
+            if (!isNaN(val)) {
+                start_angle = val;
+                break;
+            }
+        }
+    }
+    // Try to find step size - multiple possible locations
+    const step_candidates = [
+        `Step`,
+        `StepSize`,
+        `Increment`,
+        `2ThetaIncrement`,
+        `ScanAxisIncrement`,
+        `StepWidth`,
+    ];
+    for (const tag of step_candidates) {
+        const el = doc.querySelector(tag);
+        if (el?.textContent) {
+            const val = parseFloat(el.textContent);
+            if (!isNaN(val) && val > 0) {
+                step_size = val;
+                break;
+            }
+        }
+    }
+    // Alternative: calculate step from start/end and count
+    if (step_size === DEFAULT_STEP_SIZE) {
+        const end_candidates = [`Stop`, `TwoThetaEnd`, `EndPosition`, `2ThetaEnd`, `End`];
+        for (const tag of end_candidates) {
+            const el = doc.querySelector(tag);
+            if (el?.textContent) {
+                const end_val = parseFloat(el.textContent);
+                if (!isNaN(end_val) && end_val > start_angle && intensities.length > 1) {
+                    step_size = (end_val - start_angle) / (intensities.length - 1);
+                    break;
+                }
+            }
+        }
+    }
+    return { start_angle, step_size, intensities };
+}
+// Parse a PANalytical .xrdml file (XML format).
+// Extracts 2θ range and intensities from the XML structure.
+export function parse_xrdml_file(content) {
+    try {
+        const parser = new DOMParser();
+        const doc = parser.parseFromString(content, `application/xml`);
+        // Check for parsing errors
+        const parse_error = doc.querySelector(`parsererror`);
+        if (parse_error)
+            return null;
+        // Find dataPoints section
+        const data_points = doc.querySelector(`dataPoints`);
+        if (!data_points)
+            return null;
+        // Extract 2θ positions (start and end)
+        const two_theta_positions = data_points.querySelector(`positions[axis="2Theta"]`);
+        if (!two_theta_positions)
+            return null;
+        const start_el = two_theta_positions.querySelector(`startPosition`);
+        const end_el = two_theta_positions.querySelector(`endPosition`);
+        if (!start_el?.textContent || !end_el?.textContent)
+            return null;
+        const start_angle = parseFloat(start_el.textContent);
+        const end_angle = parseFloat(end_el.textContent);
+        if (isNaN(start_angle) || isNaN(end_angle))
+            return null;
+        // Extract intensities
+        const intensities_el = data_points.querySelector(`intensities`);
+        if (!intensities_el?.textContent)
+            return null;
+        const intensities = parse_number_list(intensities_el.textContent);
+        const step = intensities.length > 1
+            ? (end_angle - start_angle) / (intensities.length - 1)
+            : DEFAULT_STEP_SIZE;
+        return create_pattern(start_angle, step, intensities);
+    }
+    catch (error) {
+        console.error(`Failed to parse XRDML file:`, error);
+        return null;
+    }
+}
+// Two-column ASCII format extensions (all use parse_xy_file)
+const ASCII_XY_EXTENSIONS = [`xy`, `xye`, `csv`, `dat`, `asc`, `txt`];
+// Header-based ASCII format extensions
+const GSAS_EXTENSIONS = [`gsas`, `gsa`, `gda`, `fxye`];
+const ASCII_HEADER_EXTENSIONS = [`ras`, `uxd`, ...GSAS_EXTENSIONS];
+// XML-based format extensions
+const XML_EXTENSIONS = [`xrdml`];
+// Binary format extensions
+const BINARY_EXTENSIONS = [`brml`, `raw`];
+// All supported XRD data file extensions (base formats, without .gz)
+export const XRD_FILE_EXTENSIONS = [
+    ...ASCII_XY_EXTENSIONS,
+    ...ASCII_HEADER_EXTENSIONS,
+    ...XML_EXTENSIONS,
+    ...BINARY_EXTENSIONS,
+];
+// Main entry point for parsing XRD data files.
+// Detects file type by extension and delegates to appropriate parser.
+// Handles both plain and gzipped filenames (content should already be decompressed)
+export async function parse_xrd_file(content, filename) {
+    // Strip .gz suffix if present to get base extension
+    const base_name = filename.toLowerCase().replace(/\.gz$/, ``);
+    const ext = base_name.split(`.`).pop();
+    if (!ext)
+        return null;
+    // Helper to get text content
+    const get_text = () => typeof content === `string` ? content : new TextDecoder().decode(content);
+    // Helper to get binary content
+    const get_buffer = () => {
+        if (typeof content === `string`) {
+            const encoded = new TextEncoder().encode(content);
+            // Create a new ArrayBuffer and copy the data to avoid SharedArrayBuffer type issues
+            const buffer = new ArrayBuffer(encoded.byteLength);
+            new Uint8Array(buffer).set(encoded);
+            return buffer;
+        }
+        return content;
+    };
+    // Two-column ASCII formats
+    if (ASCII_XY_EXTENSIONS.includes(ext)) {
+        return parse_xy_file(get_text());
+    }
+    // Header-based ASCII formats
+    if (ext === `ras`)
+        return parse_ras_file(get_text());
+    if (ext === `uxd`)
+        return parse_uxd_file(get_text());
+    if (GSAS_EXTENSIONS.includes(ext)) {
+        return parse_gsas_file(get_text());
+    }
+    // XML formats
+    if (ext === `xrdml`)
+        return parse_xrdml_file(get_text());
+    // Binary formats
+    if (ext === `brml`)
+        return parse_brml_file(get_buffer()); // async due to lazy fflate import
+    if (ext === `raw`)
+        return parse_bruker_raw_file(get_buffer());
+    return null;
+}
+// Check if a filename represents a supported XRD data file format.
+// Recognizes both plain and gzipped versions (e.g. .xy and .xy.gz)
+export function is_xrd_data_file(filename) {
+    // Strip .gz suffix if present to get base extension
+    const base_name = filename.toLowerCase().replace(/\.gz$/, ``);
+    const ext = base_name.split(`.`).pop();
+    return ext !== undefined && XRD_FILE_EXTENSIONS.includes(ext);
+}