react-cheminfo 0.27.0 → 0.29.0

package/lib/ir/core/analysisSpectra.js

@@ -0,0 +1,187 @@
+/**
+ * The step every reader shares: an `ir-spectrum` `Analysis` becomes spectra.
+ *
+ * All three readers hand back the same `Analysis`, and `ir-spectrum` has already
+ * done the part that needs to know what the file's y axis meant — it puts an `a`
+ * and a `t` variable on every spectrum whichever of the two was written. So what
+ * is left here is bookkeeping: order the points, type the arrays, read the
+ * records, and say which axis the file itself carried.
+ */
+import { xySortX } from 'ml-spectra-processing';
+/**
+ * Turn every spectrum an analysis holds into one loaded spectrum.
+ *
+ * All of them, never the first: a JCAMP is a container, and an instrument
+ * exporting a background beside a sample writes both as blocks of one file.
+ * Taking only the first would quietly drop what the chemist exported the file
+ * for, and would do it without an error.
+ *
+ * A block carrying fewer than two points is skipped rather than kept as a
+ * degenerate trace — a JCAMP link block, or a header block an instrument wrote
+ * with no data under it, is not a spectrum.
+ * @param analysis - What the reader built.
+ * @param origin - Where it came from: the format and the file.
+ * @returns One entry per readable block, in the order the file wrote them.
+ */
+export function analysisSpectra(analysis, origin) {
+    const blocks = analysis.spectra;
+    const spectra = [];
+    for (let index = 0; index < blocks.length; index++) {
+        const block = blocks[index];
+        if (block === undefined)
+            continue;
+        if (!isInfrared(block))
+            continue;
+        const wavenumbers = block.variables.x?.data;
+        const absorbances = block.variables.a?.data;
+        const transmittances = block.variables.t?.data;
+        if (wavenumbers === undefined ||
+            absorbances === undefined ||
+            transmittances === undefined ||
+            wavenumbers.length < 2) {
+            continue;
+        }
+        const blockOrigin = { ...origin };
+        // A file holding one spectrum has no index worth showing; calling it block 0
+        // in the list would suggest there is a block 1 somewhere.
+        if (blocks.length > 1)
+            blockOrigin.blockIndex = index;
+        const recorded = recordedMode(block);
+        if (recorded !== undefined)
+            blockOrigin.recorded = recorded;
+        const spectrum = {
+            // Sorted once, on the axis both value arrays are indexed by, and the same
+            // permutation applied to each — sorting them independently would pair an
+            // absorbance with another wavenumber's transmittance.
+            ...sortedByWavenumber(wavenumbers, absorbances, transmittances),
+            meta: blockMeta(block),
+            origin: blockOrigin,
+        };
+        const title = blockTitle(block);
+        // An absent name is an absent key, never a key holding `undefined`: the two
+        // read the same in a debugger and differently in every structural comparison.
+        if (title)
+            spectrum.name = title;
+        spectra.push(spectrum);
+    }
+    return spectra;
+}
+/**
+ * Put the points in ascending wavenumber, carrying both value axes along.
+ *
+ * `xySortX` is asked twice with the same x, which sorts it twice — but it is the
+ * one sort in the ecosystem that both orders and types an `xy` pair, and an
+ * infrared spectrum is a few thousand points. Writing a bespoke permutation to
+ * save one pass over four thousand numbers would be a second sort to keep
+ * correct for no measurable gain.
+ * @param wavenumbers - The wavenumbers, in whatever order the file wrote them.
+ * @param absorbances - Absorbance at each.
+ * @param transmittances - Percent transmittance at each.
+ * @returns The three arrays, ascending and typed.
+ */
+function sortedByWavenumber(wavenumbers, absorbances, transmittances) {
+    const byAbsorbance = xySortX({ x: wavenumbers, y: absorbances });
+    const byTransmittance = xySortX({ x: wavenumbers, y: transmittances });
+    return {
+        wavenumber: Float64Array.from(byAbsorbance.x),
+        absorbance: Float64Array.from(byAbsorbance.y),
+        transmittance: Float64Array.from(byTransmittance.y),
+    };
+}
+/**
+ * What the block calls itself, with the file's own commentary taken off.
+ *
+ * `$$` opens a comment that runs to the end of the line in JCAMP, and a real
+ * `##TITLE` often carries one: the JSpecView collection is full of
+ * `urea $$ Begin of the data block`. Left in, the comment becomes the name of
+ * the spectrum in the list and the heading of its metadata panel.
+ * @param block - One spectrum of the analysis.
+ * @returns The title, or `undefined` when the block carries none worth showing.
+ */
+function blockTitle(block) {
+    const written = block.title?.split('$$', 1)[0]?.trim();
+    return written === undefined || written === '' ? undefined : written;
+}
+/**
+ * Whether a block is an infrared spectrum rather than something else entirely.
+ *
+ * A JCAMP `LINK` block is a container, and the real ones in the wild put a Raman
+ * spectrum of the same sample in beside the infrared — `DCE.jdx` from the
+ * JSpecView collection holds two of each. A Raman shift is not a wavenumber
+ * absorbed, so loading one as infrared would draw a spectrum whose axis means
+ * something else and offer functional groups for its bands.
+ *
+ * Read off the block's own data type, and a block that states none is **kept**:
+ * plenty of instruments write no `##DATA TYPE` at all, and the file was opened
+ * by an infrared reader, so infrared is the right assumption where the file is
+ * silent. What is dropped is only a block that says it is something else.
+ * @param block - One spectrum of the analysis.
+ * @returns Whether to read it as infrared.
+ */
+function isInfrared(block) {
+    const dataType = block.dataType?.toUpperCase();
+    if (dataType === undefined || dataType === '')
+        return true;
+    if (dataType.includes('LINK'))
+        return true;
+    for (const other of NOT_INFRARED) {
+        if (dataType.includes(other))
+            return false;
+    }
+    return true;
+}
+/**
+ * The data types that are certainly not an infrared spectrum.
+ *
+ * Named rather than matching `INFRARED` positively, so a file typed
+ * `IR SPECTRUM`, `FTIR` or `INFRARED SPECTRUM` — all three occur — is read
+ * without the list having to anticipate every spelling.
+ */
+const NOT_INFRARED = [
+    'RAMAN',
+    'NMR',
+    'MASS',
+    'UV',
+    'VISIBLE',
+    'CHROMATOGRAM',
+    'XRD',
+    'FLUORESCENCE',
+];
+/**
+ * Which value axis the file itself carried.
+ *
+ * Read off the original `y` variable's label rather than off `a` or `t`, which
+ * `ir-spectrum` adds to every spectrum and so say nothing about the source. A
+ * file whose label names neither is left unanswered rather than guessed at.
+ * @param block - One spectrum of the analysis.
+ * @returns The mode the file was written in, or `undefined` when it is unclear.
+ */
+function recordedMode(block) {
+    const label = `${block.variables.y?.label ?? ''} ${block.variables.y?.units ?? ''}`.toLowerCase();
+    if (label.includes('transmit'))
+        return 'transmittance';
+    if (label.includes('absorb'))
+        return 'absorbance';
+    return undefined;
+}
+/**
+ * The acquisition table, as the file's own records state it.
+ * @param block - One spectrum of the analysis.
+ * @returns The table, `null` when the file carried neither a title nor a record.
+ */
+function blockMeta(block) {
+    const title = blockTitle(block);
+    const fields = [];
+    for (const [label, value] of Object.entries(block.meta ?? {})) {
+        const written = typeof value === 'string' ? value.trim() : String(value);
+        if (written !== '')
+            fields.push({ label, value: written });
+    }
+    if (block.dataType) {
+        fields.unshift({ label: 'Technique', value: block.dataType });
+    }
+    if (fields.length === 0 && !title)
+        return null;
+    return { title: title ?? null, fields };
+}
+//# sourceMappingURL=analysisSpectra.js.map

package/lib/ir/core/analysisSpectra.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"analysisSpectra.js","sourceRoot":"","sources":["../../../src/ir/core/analysisSpectra.ts"],"names":[],"mappings":"AAAA;;;;;;;;GAQG;AAIH,OAAO,EAAE,OAAO,EAAE,MAAM,uBAAuB,CAAC;AAuBhD;;;;;;;;;;;;;;GAcG;AACH,MAAM,UAAU,eAAe,CAC7B,QAAkB,EAClB,MAAgB;IAEhB,MAAM,MAAM,GAAG,QAAQ,CAAC,OAAO,CAAC;IAChC,MAAM,OAAO,GAAuB,EAAE,CAAC;IAEvC,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,MAAM,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QACnD,MAAM,KAAK,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC;QAC5B,IAAI,KAAK,KAAK,SAAS;YAAE,SAAS;QAClC,IAAI,CAAC,UAAU,CAAC,KAAK,CAAC;YAAE,SAAS;QACjC,MAAM,WAAW,GAAG,KAAK,CAAC,SAAS,CAAC,CAAC,EAAE,IAAI,CAAC;QAC5C,MAAM,WAAW,GAAG,KAAK,CAAC,SAAS,CAAC,CAAC,EAAE,IAAI,CAAC;QAC5C,MAAM,cAAc,GAAG,KAAK,CAAC,SAAS,CAAC,CAAC,EAAE,IAAI,CAAC;QAC/C,IACE,WAAW,KAAK,SAAS;YACzB,WAAW,KAAK,SAAS;YACzB,cAAc,KAAK,SAAS;YAC5B,WAAW,CAAC,MAAM,GAAG,CAAC,EACtB,CAAC;YACD,SAAS;QACX,CAAC;QAED,MAAM,WAAW,GAAa,EAAE,GAAG,MAAM,EAAE,CAAC;QAC5C,6EAA6E;QAC7E,0DAA0D;QAC1D,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC;YAAE,WAAW,CAAC,UAAU,GAAG,KAAK,CAAC;QACtD,MAAM,QAAQ,GAAG,YAAY,CAAC,KAAK,CAAC,CAAC;QACrC,IAAI,QAAQ,KAAK,SAAS;YAAE,WAAW,CAAC,QAAQ,GAAG,QAAQ,CAAC;QAE5D,MAAM,QAAQ,GAAqB;YACjC,0EAA0E;YAC1E,yEAAyE;YACzE,sDAAsD;YACtD,GAAG,kBAAkB,CAAC,WAAW,EAAE,WAAW,EAAE,cAAc,CAAC;YAC/D,IAAI,EAAE,SAAS,CAAC,KAAK,CAAC;YACtB,MAAM,EAAE,WAAW;SACpB,CAAC;QACF,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC;QAChC,4EAA4E;QAC5E,8EAA8E;QAC9E,IAAI,KAAK;YAAE,QAAQ,CAAC,IAAI,GAAG,KAAK,CAAC;QACjC,OAAO,CAAC,IAAI,CAAC,QAAQ,CAAC,CAAC;IACzB,CAAC;IAED,OAAO,OAAO,CAAC;AACjB,CAAC;AAQD;;;;;;;;;;;;GAYG;AACH,SAAS,kBAAkB,CACzB,WAAwB,EACxB,WAAwB,EACxB,cAA2B;IAE3B,MAAM,YAAY,GAAG,OAAO,CAAC,EAAE,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,WAAW,EAAE,CAAC,CAAC;IACjE,MAAM,eAAe,GAAG,OAAO,CAAC,EAAE,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,cAAc,EAAE,CAAC,CAAC;IACvE,OAAO;QACL,UAAU,EAAE,YAAY,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC;QAC7C,UAAU,EAAE,YAAY,CAAC,IAAI,CAAC,YAAY,CAAC,CAAC,CAAC;QAC7C,aAAa,EAAE,YAAY,CAAC,IAAI,CAAC,eAAe,CAAC,CAAC,CAAC;KACpD,CAAC;AACJ,CAAC;AAED;;;;;;;;;GASG;AACH,SAAS,UAAU,CAAC,KAAoB;IACtC,MAAM,OAAO,GAAG,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,IAAI,EAAE,CAAC,CAAC,CAAC,CAAC,CAAC,EAAE,IAAI,EAAE,CAAC;IACvD,OAAO,OAAO,KAAK,SAAS,IAAI,OAAO,KAAK,EAAE,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,OAAO,CAAC;AACvE,CAAC;AAED;;;;;;;;;;;;;;;GAeG;AACH,SAAS,UAAU,CAAC,KAAoB;IACtC,MAAM,QAAQ,GAAG,KAAK,CAAC,QAAQ,EAAE,WAAW,EAAE,CAAC;IAC/C,IAAI,QAAQ,KAAK,SAAS,IAAI,QAAQ,KAAK,EAAE;QAAE,OAAO,IAAI,CAAC;IAC3D,IAAI,QAAQ,CAAC,QAAQ,CAAC,MAAM,CAAC;QAAE,OAAO,IAAI,CAAC;IAC3C,KAAK,MAAM,KAAK,IAAI,YAAY,EAAE,CAAC;QACjC,IAAI,QAAQ,CAAC,QAAQ,CAAC,KAAK,CAAC;YAAE,OAAO,KAAK,CAAC;IAC7C,CAAC;IACD,OAAO,IAAI,CAAC;AACd,CAAC;AAED;;;;;;GAMG;AACH,MAAM,YAAY,GAAG;IACnB,OAAO;IACP,KAAK;IACL,MAAM;IACN,IAAI;IACJ,SAAS;IACT,cAAc;IACd,KAAK;IACL,cAAc;CACf,CAAC;AAEF;;;;;;;;GAQG;AACH,SAAS,YAAY,CAAC,KAAoB;IACxC,MAAM,KAAK,GAAG,GAAG,KAAK,CAAC,SAAS,CAAC,CAAC,EAAE,KAAK,IAAI,EAAE,IAC7C,KAAK,CAAC,SAAS,CAAC,CAAC,EAAE,KAAK,IAAI,EAC9B,EAAE,CAAC,WAAW,EAAE,CAAC;IACjB,IAAI,KAAK,CAAC,QAAQ,CAAC,UAAU,CAAC;QAAE,OAAO,eAAe,CAAC;IACvD,IAAI,KAAK,CAAC,QAAQ,CAAC,QAAQ,CAAC;QAAE,OAAO,YAAY,CAAC;IAClD,OAAO,SAAS,CAAC;AACnB,CAAC;AAED;;;;GAIG;AACH,SAAS,SAAS,CAAC,KAAoB;IACrC,MAAM,KAAK,GAAG,UAAU,CAAC,KAAK,CAAC,CAAC;IAChC,MAAM,MAAM,GAAkB,EAAE,CAAC;IAEjC,KAAK,MAAM,CAAC,KAAK,EAAE,KAAK,CAAC,IAAI,MAAM,CAAC,OAAO,CAAC,KAAK,CAAC,IAAI,IAAI,EAAE,CAAC,EAAE,CAAC;QAC9D,MAAM,OAAO,GAAG,OAAO,KAAK,KAAK,QAAQ,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,EAAE,CAAC,CAAC,CAAC,MAAM,CAAC,KAAK,CAAC,CAAC;QACzE,IAAI,OAAO,KAAK,EAAE;YAAE,MAAM,CAAC,IAAI,CAAC,EAAE,KAAK,EAAE,KAAK,EAAE,OAAO,EAAE,CAAC,CAAC;IAC7D,CAAC;IACD,IAAI,KAAK,CAAC,QAAQ,EAAE,CAAC;QACnB,MAAM,CAAC,OAAO,CAAC,EAAE,KAAK,EAAE,WAAW,EAAE,KAAK,EAAE,KAAK,CAAC,QAAQ,EAAE,CAAC,CAAC;IAChE,CAAC;IAED,IAAI,MAAM,CAAC,MAAM,KAAK,CAAC,IAAI,CAAC,KAAK;QAAE,OAAO,IAAI,CAAC;IAC/C,OAAO,EAAE,KAAK,EAAE,KAAK,IAAI,IAAI,EAAE,MAAM,EAAE,CAAC;AAC1C,CAAC"}

package/lib/ir/core/assignBands.d.ts

@@ -0,0 +1,83 @@
+/**
+ * Matching picked bands against the correlation table.
+ *
+ * Every assignment whose range contains the band is kept, and that is the whole
+ * design: infrared assignment is not a lookup with one answer, and a viewer that
+ * showed only the best-fitting vibration would be asserting a structure the
+ * spectrum does not determine. A band at 1715 cm⁻¹ comes back as four
+ * candidates, ordered so the most specific claim reads first, and choosing
+ * between them is the chemist's job — which is what the `note` on each is for.
+ */
+import type { BandAssignment } from './bandAssignments.ts';
+import type { IrBand } from './irBand.ts';
+/** One band, with everything it might be. */
+export interface AssignedBand {
+    /** The band that was picked. */
+    band: IrBand;
+    /**
+     * Every vibration whose range contains it, narrowest range first.
+     *
+     * Narrowest first because a narrow range is a more specific claim: at
+     * 1745 cm⁻¹ the ester's fifteen-wavenumber window says more than the
+     * anhydride's ninety, so it is the one worth reading first. Empty for a band
+     * in a region the table says nothing about, which is most of the fingerprint.
+     */
+    candidates: BandAssignment[];
+}
+/** How bands are assigned. */
+export interface AssignBandsOptions {
+    /**
+     * The table to match against.
+     * @default BAND_ASSIGNMENTS
+     */
+    assignments?: readonly BandAssignment[];
+    /**
+     * How far outside a range a band may still fall, in cm⁻¹.
+     *
+     * The ranges are conventional values rounded to tens, and a real band sits a
+     * few wavenumbers either side of where a table puts it — a ketone at 1703 is
+     * a ketone. Widening every range by a little is honest about that, where
+     * matching exactly would leave the strongest band in the spectrum unassigned
+     * for being two wavenumbers low.
+     * @default 5
+     */
+    tolerance?: number;
+    /**
+     * Whether a band whose strength disagrees with the table is still offered.
+     *
+     * It is, by default. A weak band where the table expects a strong one is
+     * evidence about concentration or about the assignment being wrong, and either
+     * way it is evidence the reader should see rather than have filtered away.
+     * @default true
+     */
+    keepStrengthMismatch?: boolean;
+}
+/**
+ * Assign every band, keeping every candidate.
+ * @param bands - The bands that were picked.
+ * @param options - The table, and how tightly to match it.
+ * @returns One entry per band, in the order the bands were given.
+ */
+export declare function assignBands(bands: readonly IrBand[], options?: AssignBandsOptions): AssignedBand[];
+/**
+ * How many of the bands the table had something to say about.
+ *
+ * Reported as a count rather than a fraction, because the denominator is the
+ * number of bands picked and that follows the picking threshold — a coverage
+ * percentage would move when somebody adjusted a slider, and read as the
+ * assignment having improved.
+ * @param assigned - The assigned bands.
+ * @returns How many carry at least one candidate.
+ */
+export declare function countAssigned(assigned: readonly AssignedBand[]): number;
+/**
+ * The name to write on a band, when there is room for one line.
+ *
+ * The narrowest candidate's group and vibration, which is the first of the
+ * ranked list — the same order the panel shows, so the chart and the table never
+ * disagree about which claim leads.
+ * @param entry - One assigned band.
+ * @returns The label, or `null` when nothing was assigned.
+ */
+export declare function bandLabel(entry: AssignedBand): string | null;
+//# sourceMappingURL=assignBands.d.ts.map

package/lib/ir/core/assignBands.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"assignBands.d.ts","sourceRoot":"","sources":["../../../src/ir/core/assignBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;GASG;AAEH,OAAO,KAAK,EAAE,cAAc,EAAE,MAAM,sBAAsB,CAAC;AAE3D,OAAO,KAAK,EAAE,MAAM,EAAE,MAAM,aAAa,CAAC;AAE1C,6CAA6C;AAC7C,MAAM,WAAW,YAAY;IAC3B,gCAAgC;IAChC,IAAI,EAAE,MAAM,CAAC;IACb;;;;;;;OAOG;IACH,UAAU,EAAE,cAAc,EAAE,CAAC;CAC9B;AAED,8BAA8B;AAC9B,MAAM,WAAW,kBAAkB;IACjC;;;OAGG;IACH,WAAW,CAAC,EAAE,SAAS,cAAc,EAAE,CAAC;IACxC;;;;;;;;;OASG;IACH,SAAS,CAAC,EAAE,MAAM,CAAC;IACnB;;;;;;;OAOG;IACH,oBAAoB,CAAC,EAAE,OAAO,CAAC;CAChC;AAED;;;;;GAKG;AACH,wBAAgB,WAAW,CACzB,KAAK,EAAE,SAAS,MAAM,EAAE,EACxB,OAAO,GAAE,kBAAuB,GAC/B,YAAY,EAAE,CA6BhB;AAED;;;;;;;;;GASG;AACH,wBAAgB,aAAa,CAAC,QAAQ,EAAE,SAAS,YAAY,EAAE,GAAG,MAAM,CAMvE;AAED;;;;;;;;GAQG;AACH,wBAAgB,SAAS,CAAC,KAAK,EAAE,YAAY,GAAG,MAAM,GAAG,IAAI,CAI5D"}

package/lib/ir/core/assignBands.js

@@ -0,0 +1,83 @@
+/**
+ * Matching picked bands against the correlation table.
+ *
+ * Every assignment whose range contains the band is kept, and that is the whole
+ * design: infrared assignment is not a lookup with one answer, and a viewer that
+ * showed only the best-fitting vibration would be asserting a structure the
+ * spectrum does not determine. A band at 1715 cm⁻¹ comes back as four
+ * candidates, ordered so the most specific claim reads first, and choosing
+ * between them is the chemist's job — which is what the `note` on each is for.
+ */
+import { BAND_ASSIGNMENTS } from "./bandAssignments.js";
+/**
+ * Assign every band, keeping every candidate.
+ * @param bands - The bands that were picked.
+ * @param options - The table, and how tightly to match it.
+ * @returns One entry per band, in the order the bands were given.
+ */
+export function assignBands(bands, options = {}) {
+    const { assignments = BAND_ASSIGNMENTS, tolerance = 5, keepStrengthMismatch = true, } = options;
+    const assigned = new Array(bands.length);
+    for (let index = 0; index < bands.length; index++) {
+        const band = bands[index];
+        const candidates = [];
+        for (const assignment of assignments) {
+            if (band.wavenumber < assignment.from - tolerance ||
+                band.wavenumber > assignment.to + tolerance) {
+                continue;
+            }
+            if (!keepStrengthMismatch && assignment.strength !== band.strength) {
+                continue;
+            }
+            candidates.push(assignment);
+        }
+        assigned[index] = {
+            band,
+            candidates: candidates.toSorted(byNarrowestRange),
+        };
+    }
+    return assigned;
+}
+/**
+ * How many of the bands the table had something to say about.
+ *
+ * Reported as a count rather than a fraction, because the denominator is the
+ * number of bands picked and that follows the picking threshold — a coverage
+ * percentage would move when somebody adjusted a slider, and read as the
+ * assignment having improved.
+ * @param assigned - The assigned bands.
+ * @returns How many carry at least one candidate.
+ */
+export function countAssigned(assigned) {
+    let count = 0;
+    for (const entry of assigned) {
+        if (entry.candidates.length > 0)
+            count++;
+    }
+    return count;
+}
+/**
+ * The name to write on a band, when there is room for one line.
+ *
+ * The narrowest candidate's group and vibration, which is the first of the
+ * ranked list — the same order the panel shows, so the chart and the table never
+ * disagree about which claim leads.
+ * @param entry - One assigned band.
+ * @returns The label, or `null` when nothing was assigned.
+ */
+export function bandLabel(entry) {
+    const best = entry.candidates[0];
+    if (best === undefined)
+        return null;
+    return `${best.group} ${best.vibration}`;
+}
+/**
+ * Order two assignments by how specific they are, narrowest range first.
+ * @param first - One assignment.
+ * @param second - The other.
+ * @returns The comparison; equal widths keep the table's own order.
+ */
+function byNarrowestRange(first, second) {
+    return first.to - first.from - (second.to - second.from);
+}
+//# sourceMappingURL=assignBands.js.map

package/lib/ir/core/assignBands.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"assignBands.js","sourceRoot":"","sources":["../../../src/ir/core/assignBands.ts"],"names":[],"mappings":"AAAA;;;;;;;;;GASG;AAGH,OAAO,EAAE,gBAAgB,EAAE,MAAM,sBAAsB,CAAC;AA+CxD;;;;;GAKG;AACH,MAAM,UAAU,WAAW,CACzB,KAAwB,EACxB,UAA8B,EAAE;IAEhC,MAAM,EACJ,WAAW,GAAG,gBAAgB,EAC9B,SAAS,GAAG,CAAC,EACb,oBAAoB,GAAG,IAAI,GAC5B,GAAG,OAAO,CAAC;IAEZ,MAAM,QAAQ,GAAmB,IAAI,KAAK,CAAe,KAAK,CAAC,MAAM,CAAC,CAAC;IACvE,KAAK,IAAI,KAAK,GAAG,CAAC,EAAE,KAAK,GAAG,KAAK,CAAC,MAAM,EAAE,KAAK,EAAE,EAAE,CAAC;QAClD,MAAM,IAAI,GAAG,KAAK,CAAC,KAAK,CAAW,CAAC;QACpC,MAAM,UAAU,GAAqB,EAAE,CAAC;QACxC,KAAK,MAAM,UAAU,IAAI,WAAW,EAAE,CAAC;YACrC,IACE,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC,IAAI,GAAG,SAAS;gBAC7C,IAAI,CAAC,UAAU,GAAG,UAAU,CAAC,EAAE,GAAG,SAAS,EAC3C,CAAC;gBACD,SAAS;YACX,CAAC;YACD,IAAI,CAAC,oBAAoB,IAAI,UAAU,CAAC,QAAQ,KAAK,IAAI,CAAC,QAAQ,EAAE,CAAC;gBACnE,SAAS;YACX,CAAC;YACD,UAAU,CAAC,IAAI,CAAC,UAAU,CAAC,CAAC;QAC9B,CAAC;QACD,QAAQ,CAAC,KAAK,CAAC,GAAG;YAChB,IAAI;YACJ,UAAU,EAAE,UAAU,CAAC,QAAQ,CAAC,gBAAgB,CAAC;SAClD,CAAC;IACJ,CAAC;IACD,OAAO,QAAQ,CAAC;AAClB,CAAC;AAED;;;;;;;;;GASG;AACH,MAAM,UAAU,aAAa,CAAC,QAAiC;IAC7D,IAAI,KAAK,GAAG,CAAC,CAAC;IACd,KAAK,MAAM,KAAK,IAAI,QAAQ,EAAE,CAAC;QAC7B,IAAI,KAAK,CAAC,UAAU,CAAC,MAAM,GAAG,CAAC;YAAE,KAAK,EAAE,CAAC;IAC3C,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED;;;;;;;;GAQG;AACH,MAAM,UAAU,SAAS,CAAC,KAAmB;IAC3C,MAAM,IAAI,GAAG,KAAK,CAAC,UAAU,CAAC,CAAC,CAAC,CAAC;IACjC,IAAI,IAAI,KAAK,SAAS;QAAE,OAAO,IAAI,CAAC;IACpC,OAAO,GAAG,IAAI,CAAC,KAAK,IAAI,IAAI,CAAC,SAAS,EAAE,CAAC;AAC3C,CAAC;AAED;;;;;GAKG;AACH,SAAS,gBAAgB,CACvB,KAAqB,EACrB,MAAsB;IAEtB,OAAO,KAAK,CAAC,EAAE,GAAG,KAAK,CAAC,IAAI,GAAG,CAAC,MAAM,CAAC,EAAE,GAAG,MAAM,CAAC,IAAI,CAAC,CAAC;AAC3D,CAAC"}

package/lib/ir/core/bandAssignments.d.ts

@@ -0,0 +1,47 @@
+/**
+ * The correlation table: which vibration a band at a given wavenumber may be.
+ *
+ * This is the infrared analogue of a fragment set — what a producer *claims*
+ * about a spectrum — with one difference that shapes the whole design: a mass
+ * fragment claims one m/z, while a vibration claims a **range**, and the ranges
+ * overlap heavily on purpose. A band at 1715 cm⁻¹ is an ester, an aldehyde, a
+ * ketone and a carboxylic acid until something else decides between them, and a
+ * table that returned one answer there would be inventing chemistry.
+ *
+ * The ranges are the conventional teaching values, rounded to the tens that a
+ * printed table uses. They are deliberately not narrowed to look precise: a
+ * conjugated ketone really does absorb below an unconjugated one, and a table
+ * that excluded it would read as ruling the ketone out.
+ */
+import type { IrBandStrength } from './irBand.ts';
+/** One vibration a band may be, as a correlation table states it. */
+export interface BandAssignment {
+    /** Identity, stable so a selection survives a re-pick. */
+    id: string;
+    /** The functional group it belongs to, as a chemist names it. */
+    group: string;
+    /** The motion itself: which bond, and how it moves. */
+    vibration: string;
+    /** Lowest wavenumber of the range, in cm⁻¹. */
+    from: number;
+    /** Highest wavenumber of the range, in cm⁻¹. */
+    to: number;
+    /** How strong the band usually is, in the table's own letters. */
+    strength: IrBandStrength;
+    /**
+     * What tells this assignment apart from the others it overlaps — the shape of
+     * the band, a partner band elsewhere, a region it must be absent from.
+     * @default undefined
+     */
+    note?: string;
+}
+/**
+ * The table, in ascending order of the low end of each range.
+ *
+ * Ordered so that a reader scanning it moves along the axis, and so that the
+ * fingerprint region below 1500 cm⁻¹ — where assignments are least decisive —
+ * sits together at the top rather than being interleaved with the diagnostic
+ * stretches above it.
+ */
+export declare const BAND_ASSIGNMENTS: readonly BandAssignment[];
+//# sourceMappingURL=bandAssignments.d.ts.map

package/lib/ir/core/bandAssignments.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"bandAssignments.d.ts","sourceRoot":"","sources":["../../../src/ir/core/bandAssignments.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;;;;;GAcG;AAEH,OAAO,KAAK,EAAE,cAAc,EAAE,MAAM,aAAa,CAAC;AAElD,qEAAqE;AACrE,MAAM,WAAW,cAAc;IAC7B,0DAA0D;IAC1D,EAAE,EAAE,MAAM,CAAC;IACX,iEAAiE;IACjE,KAAK,EAAE,MAAM,CAAC;IACd,uDAAuD;IACvD,SAAS,EAAE,MAAM,CAAC;IAClB,+CAA+C;IAC/C,IAAI,EAAE,MAAM,CAAC;IACb,gDAAgD;IAChD,EAAE,EAAE,MAAM,CAAC;IACX,kEAAkE;IAClE,QAAQ,EAAE,cAAc,CAAC;IACzB;;;;OAIG;IACH,IAAI,CAAC,EAAE,MAAM,CAAC;CACf;AAED;;;;;;;GAOG;AACH,eAAO,MAAM,gBAAgB,EAAE,SAAS,cAAc,EAwRrD,CAAC"}